1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C17H14ClIN6O — CID 145220280

IUPAC1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(Nc3ccc(-c4cnn(I)c4)cc3)c2C1
InChIInChI=1S/C17H14ClIN6O/c1-10(26)24-8-14-15(9-24)22-17(18)23-16(14)21-13-4-2-11(3-5-13)12-6-20-25(19)7-12/h2-7H,8-9H2,1H3,(H,21,22,23)
InChIKeyQHUWGLYYFUCABY-UHFFFAOYSA-N
MW480.70 g/mol
LogP3.80
Rot. Bonds3

About 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 145220280) has the molecular formula C17H14ClIN6O and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID145220280
Molecular FormulaC17H14ClIN6O
Molecular Weight480.70 g/mol
Exact Mass480.00
IUPAC Name1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(Nc3ccc(-c4cnn(I)c4)cc3)c2C1
InChIInChI=1S/C17H14ClIN6O/c1-10(26)24-8-14-15(9-24)22-17(18)23-16(14)21-13-4-2-11(3-5-13)12-6-20-25(19)7-12/h2-7H,8-9H2,1H3,(H,21,22,23)
InChIKeyQHUWGLYYFUCABY-UHFFFAOYSA-N
XLogP3.80
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 170116956
tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139474960
5-[4-[(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)amino]phenyl]-N-methylpyridine-2-carboxamide
CID 121373210
1-[3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373259
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972
1-[3-[4-(6-amino-3-pyridinyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373215
1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
CID 59276057
4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
CID 117101998
1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 91468168
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
N-[4-(1-bromopyrazol-4-yl)phenyl]-2-chlorofuro[3,2-d]pyrimidin-4-amine
CID 167337421
1-[3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373389

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 145220280) is 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(Cl)nc(Nc3ccc(-c4cnn(I)c4)cc3)c2C1.
What is the InChIKey of 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is QHUWGLYYFUCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN6O/c1-10(26)24-8-14-15(9-24)22-17(18)23-16(14)21-13-4-2-11(3-5-13)12-6-20-25(19)7-12/h2-7H,8-9H2,1H3,(H,21,22,23).
What are the key properties of 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 480.70 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(1-iodopyrazol-4-yl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 145220280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).