3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one

C21H15ClN8O — CID 123549330

IUPAC3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
SMILES[C-]#[N+]c1c[nH]c2ncnc(NC(C)c3cc4ncc(Cl)n4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C21H15ClN8O/c1-12(28-20-18-14(23-2)9-25-19(18)26-11-27-20)15-8-17-24-10-16(22)30(17)21(31)29(15)13-6-4-3-5-7-13/h3-12H,1H3,(H2,25,26,27,28)
InChIKeyUWRZMHSDSKKIGB-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.13
Rot. Bonds4

About 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one

3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one (PubChem CID 123549330) has the molecular formula C21H15ClN8O and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
PubChem CID123549330
Molecular FormulaC21H15ClN8O
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
SMILES[C-]#[N+]c1c[nH]c2ncnc(NC(C)c3cc4ncc(Cl)n4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C21H15ClN8O/c1-12(28-20-18-14(23-2)9-25-19(18)26-11-27-20)15-8-17-24-10-16(22)30(17)21(31)29(15)13-6-4-3-5-7-13/h3-12H,1H3,(H2,25,26,27,28)
InChIKeyUWRZMHSDSKKIGB-UHFFFAOYSA-N
XLogP4.13
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one with MolForge

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Related Compounds

3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90064275
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
7-(1-aminoethyl)-3-chloro-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90026120
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
magnesium;carbanide;3-chloro-7-(1-hydroxyethyl)-6-phenylimidazo[1,2-c]pyrimidin-5-one;3-chloro-5-oxo-6-phenylimidazo[1,2-c]pyrimidine-7-carbaldehyde;bromide
CID 158474540
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756565
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one (CID 123549330) is 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one is [C-]#[N+]c1c[nH]c2ncnc(NC(C)c3cc4ncc(Cl)n4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The InChIKey is UWRZMHSDSKKIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN8O/c1-12(28-20-18-14(23-2)9-25-19(18)26-11-27-20)15-8-17-24-10-16(22)30(17)21(31)29(15)13-6-4-3-5-7-13/h3-12H,1H3,(H2,25,26,27,28).
What are the key properties of 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one has a molecular weight of 430.86 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 123549330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).