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

C28H30N4O — CID 160532590

IUPAC(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12
InChIInChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyZQZKJKVYCAJDRT-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.10
Rot. Bonds7

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

(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 160532590) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID160532590
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12
InChIInChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyZQZKJKVYCAJDRT-UHFFFAOYSA-N
XLogP6.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 160532590) is (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12.
What is the InChIKey of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is ZQZKJKVYCAJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32).
What are the key properties of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 438.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 160532590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).