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

C25H27ClN6O3 — CID 118313582

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H27ClN6O3/c26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34/h1-7,11,17,19,22,33-34H,8-10,12-14H2,(H,29,35)(H,28,30,31)
InChIKeyIFFBKLVFWLIRIP-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.38
Rot. Bonds9

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

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313582) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 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-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313582
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H27ClN6O3/c26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34/h1-7,11,17,19,22,33-34H,8-10,12-14H2,(H,29,35)(H,28,30,31)
InChIKeyIFFBKLVFWLIRIP-UHFFFAOYSA-N
XLogP2.38
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-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-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313582) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-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-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ccccn1)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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is IFFBKLVFWLIRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34/h1-7,11,17,19,22,33-34H,8-10,12-14H2,(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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).