[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

C21H26N6O — CID 134282822

IUPAC[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCNc1nc(NC2CCC(N)CC2)c2c(C(=O)c3ccccc3C)c[nH]c2n1
InChIInChI=1S/C21H26N6O/c1-12-5-3-4-6-15(12)18(28)16-11-24-19-17(16)20(27-21(23-2)26-19)25-14-9-7-13(22)8-10-14/h3-6,11,13-14H,7-10,22H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyBZZMZZFGZPABEH-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.22
Rot. Bonds5

About [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134282822) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134282822
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCNc1nc(NC2CCC(N)CC2)c2c(C(=O)c3ccccc3C)c[nH]c2n1
InChIInChI=1S/C21H26N6O/c1-12-5-3-4-6-15(12)18(28)16-11-24-19-17(16)20(27-21(23-2)26-19)25-14-9-7-13(22)8-10-14/h3-6,11,13-14H,7-10,22H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyBZZMZZFGZPABEH-UHFFFAOYSA-N
XLogP3.22
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134282822) is [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is CNc1nc(NC2CCC(N)CC2)c2c(C(=O)c3ccccc3C)c[nH]c2n1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is BZZMZZFGZPABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-12-5-3-4-6-15(12)18(28)16-11-24-19-17(16)20(27-21(23-2)26-19)25-14-9-7-13(22)8-10-14/h3-6,11,13-14H,7-10,22H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 378.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134282822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).