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

C20H20ClN5O2 — CID 134282877

IUPAC4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C20H20ClN5O2/c21-15-4-2-1-3-13(15)17(27)14-9-23-19-16(14)20(25-10-24-19)26-12-7-5-11(6-8-12)18(22)28/h1-4,9-12H,5-8H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyGBMKNDRMODOEEC-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.30
Rot. Bonds5

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

4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 134282877) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID134282877
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C20H20ClN5O2/c21-15-4-2-1-3-13(15)17(27)14-9-23-19-16(14)20(25-10-24-19)26-12-7-5-11(6-8-12)18(22)28/h1-4,9-12H,5-8H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyGBMKNDRMODOEEC-UHFFFAOYSA-N
XLogP3.30
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 134282877) is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is NC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is GBMKNDRMODOEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-15-4-2-1-3-13(15)17(27)14-9-23-19-16(14)20(25-10-24-19)26-12-7-5-11(6-8-12)18(22)28/h1-4,9-12H,5-8H2,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]cyclohexane-1-carboxamide is sourced from PubChem (CID 134282877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).