[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

C26H32N6O2 — CID 134283069

IUPAC[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)c12
InChIInChI=1S/C26H32N6O2/c1-17-5-3-4-6-20(17)23(33)21-15-27-24-22(21)25(29-16-28-24)30-19-9-7-18(8-10-19)26(34)32-13-11-31(2)12-14-32/h3-6,15-16,18-19H,7-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyPNQDZLWPIJWAOM-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.24
Rot. Bonds5

About [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 134283069) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID134283069
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)c12
InChIInChI=1S/C26H32N6O2/c1-17-5-3-4-6-20(17)23(33)21-15-27-24-22(21)25(29-16-28-24)30-19-9-7-18(8-10-19)26(34)32-13-11-31(2)12-14-32/h3-6,15-16,18-19H,7-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyPNQDZLWPIJWAOM-UHFFFAOYSA-N
XLogP3.24
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 134283069) is [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)c12.
What is the InChIKey of [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PNQDZLWPIJWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-17-5-3-4-6-20(17)23(33)21-15-27-24-22(21)25(29-16-28-24)30-19-9-7-18(8-10-19)26(34)32-13-11-31(2)12-14-32/h3-6,15-16,18-19H,7-14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 460.58 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 134283069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).