2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H21ClN4 — CID 10619584

IUPAC2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIInChI=1S/C22H21ClN4/c1-13-14(2)27(15(3)16-9-5-4-6-10-16)22-19(13)20(24)25-21(26-22)17-11-7-8-12-18(17)23/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
InChIKeyLMMWKBUULPTEDR-HNNXBMFYSA-N
MW376.89 g/mol
LogP5.56
Rot. Bonds3

About 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine

2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10619584) has the molecular formula C22H21ClN4 and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10619584
Molecular FormulaC22H21ClN4
Molecular Weight376.89 g/mol
Exact Mass376.15
IUPAC Name2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIInChI=1S/C22H21ClN4/c1-13-14(2)27(15(3)16-9-5-4-6-10-16)22-19(13)20(24)25-21(26-22)17-11-7-8-12-18(17)23/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
InChIKeyLMMWKBUULPTEDR-HNNXBMFYSA-N
XLogP5.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 10619584) is 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12.
What is the InChIKey of 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LMMWKBUULPTEDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN4/c1-13-14(2)27(15(3)16-9-5-4-6-10-16)22-19(13)20(24)25-21(26-22)17-11-7-8-12-18(17)23/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 376.89 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10619584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).