4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H26ClN7O3 — CID 118313572

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H26ClN7O3/c25-19-6-14(2-3-15(19)12-33)8-28-22-18(23(35)29-10-21-26-4-1-5-27-21)9-30-24(31-22)32-11-16-7-17(16)20(32)13-34/h1-6,9,16-17,20,33-34H,7-8,10-13H2,(H,29,35)(H,28,30,31)
InChIKeyWOYFAOHXQJIQDW-UHFFFAOYSA-N
MW495.97 g/mol
LogP1.77
Rot. Bonds9

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313572) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313572
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H26ClN7O3/c25-19-6-14(2-3-15(19)12-33)8-28-22-18(23(35)29-10-21-26-4-1-5-27-21)9-30-24(31-22)32-11-16-7-17(16)20(32)13-34/h1-6,9,16-17,20,33-34H,7-8,10-13H2,(H,29,35)(H,28,30,31)
InChIKeyWOYFAOHXQJIQDW-UHFFFAOYSA-N
XLogP1.77
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313572) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is WOYFAOHXQJIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c25-19-6-14(2-3-15(19)12-33)8-28-22-18(23(35)29-10-21-26-4-1-5-27-21)9-30-24(31-22)32-11-16-7-17(16)20(32)13-34/h1-6,9,16-17,20,33-34H,7-8,10-13H2,(H,29,35)(H,28,30,31).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).