1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone

C19H15ClN6O2 — CID 134297062

IUPAC1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1
InChIInChI=1S/C19H15ClN6O2/c1-26-8-10(6-25-26)4-15(27)11-2-3-12(14(20)5-11)17(28)13-7-22-19-16(13)18(21)23-9-24-19/h2-3,5-9H,4H2,1H3,(H3,21,22,23,24)
InChIKeyISNWMPSPRQRSSK-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone

1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 134297062) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID134297062
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1
InChIInChI=1S/C19H15ClN6O2/c1-26-8-10(6-25-26)4-15(27)11-2-3-12(14(20)5-11)17(28)13-7-22-19-16(13)18(21)23-9-24-19/h2-3,5-9H,4H2,1H3,(H3,21,22,23,24)
InChIKeyISNWMPSPRQRSSK-UHFFFAOYSA-N
XLogP2.58
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023937
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
1-(6-methoxypyrimidin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102950058
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317
3-amino-4,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61349240
3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide
CID 134283352
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone (CID 134297062) is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1.
What is the InChIKey of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is ISNWMPSPRQRSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-26-8-10(6-25-26)4-15(27)11-2-3-12(14(20)5-11)17(28)13-7-22-19-16(13)18(21)23-9-24-19/h2-3,5-9H,4H2,1H3,(H3,21,22,23,24).
What are the key properties of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone?
1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 394.82 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 134297062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).