3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C28H26N6O4 — CID 164609503

IUPAC3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C)c5c4)n3)cc2oc1=O
InChIInChI=1S/C28H26N6O4/c1-16-21-14-18(4-7-23(21)32-33(16)3)22-8-9-29-28(31-22)30-19-5-6-20-24(15-19)38-27(36)25(17(2)35)26(20)34-10-12-37-13-11-34/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)
InChIKeyJMXKUBXNZGHANG-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.23
Rot. Bonds5

About 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 164609503) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID164609503
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C)c5c4)n3)cc2oc1=O
InChIInChI=1S/C28H26N6O4/c1-16-21-14-18(4-7-23(21)32-33(16)3)22-8-9-29-28(31-22)30-19-5-6-20-24(15-19)38-27(36)25(17(2)35)26(20)34-10-12-37-13-11-34/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)
InChIKeyJMXKUBXNZGHANG-UHFFFAOYSA-N
XLogP4.23
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one with MolForge

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Launch Full Analysis

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-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one
CID 175192638
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-(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-7-[[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677637
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CID 117078620
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one
CID 172621505
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 164609503) is 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C)c5c4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is JMXKUBXNZGHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-16-21-14-18(4-7-23(21)32-33(16)3)22-8-9-29-28(31-22)30-19-5-6-20-24(15-19)38-27(36)25(17(2)35)26(20)34-10-12-37-13-11-34/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31).
What are the key properties of 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 510.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 164609503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).