4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide

C25H28ClN5O3 — CID 134282884

IUPAC4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)NC4CCOCC4)CC3)c12
InChIInChI=1S/C25H28ClN5O3/c26-20-4-2-1-3-18(20)22(32)19-13-27-23-21(19)24(29-14-28-23)30-16-7-5-15(6-8-16)25(33)31-17-9-11-34-12-10-17/h1-4,13-17H,5-12H2,(H,31,33)(H2,27,28,29,30)
InChIKeyXJDUNCQIGPWAAG-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.11
Rot. Bonds6

About 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide

4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide (PubChem CID 134282884) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide
PubChem CID134282884
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)NC4CCOCC4)CC3)c12
InChIInChI=1S/C25H28ClN5O3/c26-20-4-2-1-3-18(20)22(32)19-13-27-23-21(19)24(29-14-28-23)30-16-7-5-15(6-8-16)25(33)31-17-9-11-34-12-10-17/h1-4,13-17H,5-12H2,(H,31,33)(H2,27,28,29,30)
InChIKeyXJDUNCQIGPWAAG-UHFFFAOYSA-N
XLogP4.11
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide (CID 134282884) is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide is O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)NC4CCOCC4)CC3)c12.
What is the InChIKey of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide?
The InChIKey is XJDUNCQIGPWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-20-4-2-1-3-18(20)22(32)19-13-27-23-21(19)24(29-14-28-23)30-16-7-5-15(6-8-16)25(33)31-17-9-11-34-12-10-17/h1-4,13-17H,5-12H2,(H,31,33)(H2,27,28,29,30).
What are the key properties of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide?
4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(oxan-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134282884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).