4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

C48H62Cl2N10O7 — CID 160771417

IUPAC4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESNC1CCC(O)CC1.O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H30ClN5O3.C18H19ClN4O3.C6H13NO/c25-21-7-14(1-2-15(21)13-31)9-26-22-20(23(33)28-18-3-5-19(32)6-4-18)10-27-24(29-22)30-11-16-8-17(16)12-30;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;7-5-1-3-6(8)4-2-5/h1-2,7,10,16-19,31-32H,3-6,8-9,11-13H2,(H,28,33)(H,26,27,29);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);5-6,8H,1-4,7H2
InChIKeyRZJFJECYWZNHJU-UHFFFAOYSA-N
MW961.99 g/mol
LogP5.36
Rot. Bonds13

About 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 160771417) has the molecular formula C48H62Cl2N10O7 and a molecular weight of 961.99 g/mol. Its IUPAC name is 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID160771417
Molecular FormulaC48H62Cl2N10O7
Molecular Weight961.99 g/mol
Exact Mass960.42
IUPAC Name4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESNC1CCC(O)CC1.O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H30ClN5O3.C18H19ClN4O3.C6H13NO/c25-21-7-14(1-2-15(21)13-31)9-26-22-20(23(33)28-18-3-5-19(32)6-4-18)10-27-24(29-22)30-11-16-8-17(16)12-30;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;7-5-1-3-6(8)4-2-5/h1-2,7,10,16-19,31-32H,3-6,8-9,11-13H2,(H,28,33)(H,26,27,29);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);5-6,8H,1-4,7H2
InChIKeyRZJFJECYWZNHJU-UHFFFAOYSA-N
XLogP5.36
TPSA255.44 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.99
LogP ≤ 55.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid 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-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118313543
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313547
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313549
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 118313553
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide
CID 118313555
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-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 118313557
[2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118313558
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-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313576
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 118313579

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 160771417) is 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is NC1CCC(O)CC1.O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is RZJFJECYWZNHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3.C18H19ClN4O3.C6H13NO/c25-21-7-14(1-2-15(21)13-31)9-26-22-20(23(33)28-18-3-5-19(32)6-4-18)10-27-24(29-22)30-11-16-8-17(16)12-30;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;7-5-1-3-6(8)4-2-5/h1-2,7,10,16-19,31-32H,3-6,8-9,11-13H2,(H,28,33)(H,26,27,29);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);5-6,8H,1-4,7H2.
What are the key properties of 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 961.99 g/mol, XLogP of 5.36, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 160771417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).