2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

C101H130Cl4N20O9 — CID 159928275

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H34ClN5O3.3C25H32ClN5O2/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16;2*1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16;26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31);2*4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30);7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30)
InChIKeyNZHOSWCUGDBDJJ-UHFFFAOYSA-N
MW1910.09 g/mol
LogP15.50
Rot. Bonds29

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 159928275) has the molecular formula C101H130Cl4N20O9 and a molecular weight of 1910.09 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID159928275
Molecular FormulaC101H130Cl4N20O9
Molecular Weight1910.09 g/mol
Exact Mass1906.91
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H34ClN5O3.3C25H32ClN5O2/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16;2*1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16;26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31);2*4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30);7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30)
InChIKeyNZHOSWCUGDBDJJ-UHFFFAOYSA-N
XLogP15.50
TPSA381.75 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.09
LogP ≤ 515.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)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-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 159928275) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is NZHOSWCUGDBDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3.3C25H32ClN5O2/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16;2*1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16;26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31);2*4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30);7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 1910.09 g/mol, XLogP of 15.50, 29 rotatable bonds, 13 hydrogen bond donors, and 25 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-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 159928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).