4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

C26H35ClN6O3 — CID 118313670

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H35ClN6O3/c27-22-10-17(4-5-18(22)15-34)12-29-24-21(25(36)28-6-9-32-7-2-1-3-8-32)13-30-26(31-24)33-14-19-11-20(19)23(33)16-35/h4-5,10,13,19-20,23,34-35H,1-3,6-9,11-12,14-16H2,(H,28,36)(H,29,30,31)
InChIKeyHRYRKWVLVJCUQH-UHFFFAOYSA-N
MW515.06 g/mol
LogP2.27
Rot. Bonds10

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 118313670) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID118313670
Molecular FormulaC26H35ClN6O3
Molecular Weight515.06 g/mol
Exact Mass514.25
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H35ClN6O3/c27-22-10-17(4-5-18(22)15-34)12-29-24-21(25(36)28-6-9-32-7-2-1-3-8-32)13-30-26(31-24)33-14-19-11-20(19)23(33)16-35/h4-5,10,13,19-20,23,34-35H,1-3,6-9,11-12,14-16H2,(H,28,36)(H,29,30,31)
InChIKeyHRYRKWVLVJCUQH-UHFFFAOYSA-N
XLogP2.27
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 52.27
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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (CID 118313670) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is O=C(NCCN1CCCCC1)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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is HRYRKWVLVJCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O3/c27-22-10-17(4-5-18(22)15-34)12-29-24-21(25(36)28-6-9-32-7-2-1-3-8-32)13-30-26(31-24)33-14-19-11-20(19)23(33)16-35/h4-5,10,13,19-20,23,34-35H,1-3,6-9,11-12,14-16H2,(H,28,36)(H,29,30,31).
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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 2.27, 10 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-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).