3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C30H30N6O4 — CID 162515863

IUPAC3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIInChI=1S/C30H30N6O4/c1-17(2)27-22-15-19(5-8-24(22)34-35(27)4)23-9-10-31-30(33-23)32-20-6-7-21-25(16-20)40-29(38)26(18(3)37)28(21)36-11-13-39-14-12-36/h5-10,15-17H,11-14H2,1-4H3,(H,31,32,33)
InChIKeyRVKNONNXSNALJV-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.04
Rot. Bonds6

About 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 162515863) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID162515863
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIInChI=1S/C30H30N6O4/c1-17(2)27-22-15-19(5-8-24(22)34-35(27)4)23-9-10-31-30(33-23)32-20-6-7-21-25(16-20)40-29(38)26(18(3)37)28(21)36-11-13-39-14-12-36/h5-10,15-17H,11-14H2,1-4H3,(H,31,32,33)
InChIKeyRVKNONNXSNALJV-UHFFFAOYSA-N
XLogP5.04
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-7-[[4-(2,3-dimethylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 164609503
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-isoquinolin-7-ylpyrimidin-2-yl)amino]-4-morpholin-4-ylchromen-2-one
CID 175192638
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
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
CID 164615854
2-methyl-N-[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]-1,3-benzoxazol-6-amine
CID 117078620
2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-propan-2-ylindazole
CID 169234779
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 162515863) is 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is RVKNONNXSNALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-17(2)27-22-15-19(5-8-24(22)34-35(27)4)23-9-10-31-30(33-23)32-20-6-7-21-25(16-20)40-29(38)26(18(3)37)28(21)36-11-13-39-14-12-36/h5-10,15-17H,11-14H2,1-4H3,(H,31,32,33).
What are the key properties of 3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 538.61 g/mol, XLogP of 5.04, 6 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-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 162515863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).