tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

C105H138Cl4N20O8 — CID 159289009

IUPACtris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C27H36ClN5O2.3C26H34ClN5O2/c1-18-2-6-21(7-3-18)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-19-4-5-20(17-34)23(28)14-19;3*1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,14,16,18,21,34H,2-3,6-13,15,17H2,1H3,(H,31,35)(H,29,30,32);3*4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyKZWIIPUNCIEWCF-UHFFFAOYSA-N
MW1950.20 g/mol
LogP18.52
Rot. Bonds28

About tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 159289009) has the molecular formula C105H138Cl4N20O8 and a molecular weight of 1950.20 g/mol. Its IUPAC name is tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Nametris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID159289009
Molecular FormulaC105H138Cl4N20O8
Molecular Weight1950.20 g/mol
Exact Mass1946.98
IUPAC Nametris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C27H36ClN5O2.3C26H34ClN5O2/c1-18-2-6-21(7-3-18)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-19-4-5-20(17-34)23(28)14-19;3*1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,14,16,18,21,34H,2-3,6-13,15,17H2,1H3,(H,31,35)(H,29,30,32);3*4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyKZWIIPUNCIEWCF-UHFFFAOYSA-N
XLogP18.52
TPSA361.52 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.20
LogP ≤ 518.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 118313556
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
CID 118313571
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide
CID 118313575
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313616
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 118313644
2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313652
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 118313655
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 118313656
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 118313657
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 157076765
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine
CID 157099719

Frequently Asked Questions

What is the IUPAC name of tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 159289009) is tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is KZWIIPUNCIEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2.3C26H34ClN5O2/c1-18-2-6-21(7-3-18)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-19-4-5-20(17-34)23(28)14-19;3*1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,14,16,18,21,34H,2-3,6-13,15,17H2,1H3,(H,31,35)(H,29,30,32);3*4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 1950.20 g/mol, XLogP of 18.52, 28 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 159289009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).