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

C19H21Cl2N7O — CID 155665982

IUPAC2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(Nc2nc(Nc3cccc(Cl)c3)nc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C19H21Cl2N7O/c20-11-2-1-3-13(8-11)25-19-26-17-16(14(21)10-23-17)18(27-19)24-12-4-6-28(7-5-12)15(29)9-22/h1-3,8,10,12H,4-7,9,22H2,(H3,23,24,25,26,27)
InChIKeyCMPVRADNXOZZIQ-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.37
Rot. Bonds5

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

2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 155665982) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID155665982
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(Nc2nc(Nc3cccc(Cl)c3)nc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C19H21Cl2N7O/c20-11-2-1-3-13(8-11)25-19-26-17-16(14(21)10-23-17)18(27-19)24-12-4-6-28(7-5-12)15(29)9-22/h1-3,8,10,12H,4-7,9,22H2,(H3,23,24,25,26,27)
InChIKeyCMPVRADNXOZZIQ-UHFFFAOYSA-N
XLogP3.37
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
2-N-[3-amino-4-(methyliminomethyl)phenyl]-5-chloro-4-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 89143351
1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
CID 5030515
[5-[[5-chloro-4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 165083998
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
[4-(3-chloroanilino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 4613355
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol
CID 151179692
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-amino-1-[4-(2,3-dimethylanilino)piperidin-1-yl]ethanone
CID 67480098
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 155665982) is 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is NCC(=O)N1CCC(Nc2nc(Nc3cccc(Cl)c3)nc3[nH]cc(Cl)c23)CC1.
What is the InChIKey of 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is CMPVRADNXOZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c20-11-2-1-3-13(8-11)25-19-26-17-16(14(21)10-23-17)18(27-19)24-12-4-6-28(7-5-12)15(29)9-22/h1-3,8,10,12H,4-7,9,22H2,(H3,23,24,25,26,27).
What are the key properties of 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 434.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 155665982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).