[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C26H31ClN6O2 — CID 134282856

IUPAC[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C[C@H](C)N1
InChIInChI=1S/C26H31ClN6O2/c1-15-12-33(13-16(2)31-15)26(35)17-7-9-18(10-8-17)32-25-22-20(11-28-24(22)29-14-30-25)23(34)19-5-3-4-6-21(19)27/h3-6,11,14-18,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32)/t15-,16+,17?,18?
InChIKeyTZVCCTYUNBGDDG-OQSMONGASA-N
MW495.03 g/mol
LogP4.02
Rot. Bonds5

About [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 134282856) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID134282856
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C[C@H](C)N1
InChIInChI=1S/C26H31ClN6O2/c1-15-12-33(13-16(2)31-15)26(35)17-7-9-18(10-8-17)32-25-22-20(11-28-24(22)29-14-30-25)23(34)19-5-3-4-6-21(19)27/h3-6,11,14-18,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32)/t15-,16+,17?,18?
InChIKeyTZVCCTYUNBGDDG-OQSMONGASA-N
XLogP4.02
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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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]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 134282856) is [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C[C@H](C)N1.
What is the InChIKey of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is TZVCCTYUNBGDDG-OQSMONGASA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-15-12-33(13-16(2)31-15)26(35)17-7-9-18(10-8-17)32-25-22-20(11-28-24(22)29-14-30-25)23(34)19-5-3-4-6-21(19)27/h3-6,11,14-18,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32)/t15-,16+,17?,18?.
What are the key properties of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 495.03 g/mol, XLogP of 4.02, 5 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]cyclohexyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 134282856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).