1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone

C21H21N7O — CID 168773965

IUPAC1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc3c(-c4ccc5nnccc5c4)c[nH]c3n2)CC1
InChIInChI=1S/C21H21N7O/c1-13(29)28-8-5-16(6-9-28)25-21-23-12-18-17(11-22-20(18)26-21)14-2-3-19-15(10-14)4-7-24-27-19/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H2,22,23,25,26)
InChIKeyHCLMKUKBBODHFO-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone

1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone (PubChem CID 168773965) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
PubChem CID168773965
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc3c(-c4ccc5nnccc5c4)c[nH]c3n2)CC1
InChIInChI=1S/C21H21N7O/c1-13(29)28-8-5-16(6-9-28)25-21-23-12-18-17(11-22-20(18)26-21)14-2-3-19-15(10-14)4-7-24-27-19/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H2,22,23,25,26)
InChIKeyHCLMKUKBBODHFO-UHFFFAOYSA-N
XLogP2.99
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 168773230
N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 168773252
[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
1-[7-[[5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772565
1-[7-[(5-imidazo[1,2-a]pyrimidin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772915
1-[2-[(5-imidazo[1,2-a]pyrimidin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 168773690
6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168772886
[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772929
N,N-dimethyl-4-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 168773855
1-[2-[(5-imidazo[1,2-b]pyridazin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 168773684
1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone
CID 87192364
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 168773496

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone (CID 168773965) is 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc3c(-c4ccc5nnccc5c4)c[nH]c3n2)CC1.
What is the InChIKey of 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is HCLMKUKBBODHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13(29)28-8-5-16(6-9-28)25-21-23-12-18-17(11-22-20(18)26-21)14-2-3-19-15(10-14)4-7-24-27-19/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H2,22,23,25,26).
What are the key properties of 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 387.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 168773965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).