(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide

C22H28N8O — CID 144626881

IUPAC(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CC[C@@H](C(=O)N(C)C4CC4)C3)ncnc21
InChIInChI=1S/C22H28N8O/c1-4-30-20(15-10-23-13(2)24-11-15)28-18-19(25-12-26-21(18)30)27-16-6-5-14(9-16)22(31)29(3)17-7-8-17/h10-12,14,16-17H,4-9H2,1-3H3,(H,25,26,27)/t14-,16?/m1/s1
InChIKeyQIJPKWLSQOHKCT-IURRXHLWSA-N
MW420.52 g/mol
LogP2.81
Rot. Bonds6

About (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide

(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide (PubChem CID 144626881) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
PubChem CID144626881
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CC[C@@H](C(=O)N(C)C4CC4)C3)ncnc21
InChIInChI=1S/C22H28N8O/c1-4-30-20(15-10-23-13(2)24-11-15)28-18-19(25-12-26-21(18)30)27-16-6-5-14(9-16)22(31)29(3)17-7-8-17/h10-12,14,16-17H,4-9H2,1-3H3,(H,25,26,27)/t14-,16?/m1/s1
InChIKeyQIJPKWLSQOHKCT-IURRXHLWSA-N
XLogP2.81
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide (CID 144626881) is (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide is CCn1c(-c2cnc(C)nc2)nc2c(NC3CC[C@@H](C(=O)N(C)C4CC4)C3)ncnc21.
What is the InChIKey of (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide?
The InChIKey is QIJPKWLSQOHKCT-IURRXHLWSA-N. The full InChI is InChI=1S/C22H28N8O/c1-4-30-20(15-10-23-13(2)24-11-15)28-18-19(25-12-26-21(18)30)27-16-6-5-14(9-16)22(31)29(3)17-7-8-17/h10-12,14,16-17H,4-9H2,1-3H3,(H,25,26,27)/t14-,16?/m1/s1.
What are the key properties of (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide?
(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 144626881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).