2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide

C101H114Cl4N28O7 — CID 159672430

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
SMILESCN(C)c1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ncccn2)cc1Cl.O=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O2.C26H29ClN6O2.C25H28ClN7O2.C24H27ClN8O/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26;26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33;1-32(2)20-5-4-15(8-19(20)25)10-28-22-18(23(34)29-12-21-26-6-3-7-27-21)11-30-24(31-22)33-13-16-9-17(16)14-33/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32);1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32);3-8,11,16-17H,9-10,12-14H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyMUDYYVOILYEWLH-UHFFFAOYSA-N
MW1974.02 g/mol
LogP13.01
Rot. Bonds32

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide (PubChem CID 159672430) has the molecular formula C101H114Cl4N28O7 and a molecular weight of 1974.02 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
PubChem CID159672430
Molecular FormulaC101H114Cl4N28O7
Molecular Weight1974.02 g/mol
Exact Mass1970.82
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
SMILESCN(C)c1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ncccn2)cc1Cl.O=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O2.C26H29ClN6O2.C25H28ClN7O2.C24H27ClN8O/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26;26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33;1-32(2)20-5-4-15(8-19(20)25)10-28-22-18(23(34)29-12-21-26-6-3-7-27-21)11-30-24(31-22)33-13-16-9-17(16)14-33/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32);1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32);3-8,11,16-17H,9-10,12-14H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyMUDYYVOILYEWLH-UHFFFAOYSA-N
XLogP13.01
TPSA433.90 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.02
LogP ≤ 513.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide (CID 159672430) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide is CN(C)c1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ncccn2)cc1Cl.O=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The InChIKey is MUDYYVOILYEWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2.C26H29ClN6O2.C25H28ClN7O2.C24H27ClN8O/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26;26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33;1-32(2)20-5-4-15(8-19(20)25)10-28-22-18(23(34)29-12-21-26-6-3-7-27-21)11-30-24(31-22)33-13-16-9-17(16)14-33/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32);1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32);3-8,11,16-17H,9-10,12-14H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide has a molecular weight of 1974.02 g/mol, XLogP of 13.01, 32 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 159672430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).