3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one

C28H23N5O4 — CID 175192638

IUPAC3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5ccncc5c4)n3)cc2oc1=O
InChIInChI=1S/C28H23N5O4/c1-17(34)25-26(33-10-12-36-13-11-33)22-5-4-21(15-24(22)37-27(25)35)31-28-30-9-7-23(32-28)19-3-2-18-6-8-29-16-20(18)14-19/h2-9,14-16H,10-13H2,1H3,(H,30,31,32)
InChIKeyLWNZFGGRKZLWMC-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.58
Rot. Bonds5

About 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 175192638) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one
PubChem CID175192638
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5ccncc5c4)n3)cc2oc1=O
InChIInChI=1S/C28H23N5O4/c1-17(34)25-26(33-10-12-36-13-11-33)22-5-4-21(15-24(22)37-27(25)35)31-28-30-9-7-23(32-28)19-3-2-18-6-8-29-16-20(18)14-19/h2-9,14-16H,10-13H2,1H3,(H,30,31,32)
InChIKeyLWNZFGGRKZLWMC-UHFFFAOYSA-N
XLogP4.58
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 162515863
3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 164609503
3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677569
3-acetyl-7-[[4-(2-but-2-enoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677602
3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one
CID 175990114
3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677637
2-methyl-N-[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]-1,3-benzoxazol-6-amine
CID 117078620
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
morpholin-4-yl-[4-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 117078709
7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one
CID 172621505
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one (CID 175192638) is 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5ccncc5c4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is LWNZFGGRKZLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-17(34)25-26(33-10-12-36-13-11-33)22-5-4-21(15-24(22)37-27(25)35)31-28-30-9-7-23(32-28)19-3-2-18-6-8-29-16-20(18)14-19/h2-9,14-16H,10-13H2,1H3,(H,30,31,32).
What are the key properties of 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 493.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[(4-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 175192638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).