3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one

C27H25FN4O4 — CID 155677613

IUPAC3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCCCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H25FN4O4/c1-16(33)24-25(32-12-4-3-5-13-32)20-9-7-18(15-23(20)36-26(24)34)30-27-29-11-10-21(31-27)19-8-6-17(28)14-22(19)35-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,29,30,31)
InChIKeyXLEXQTAZFDJBEA-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.33
Rot. Bonds6

About 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one

3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one (PubChem CID 155677613) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one
PubChem CID155677613
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCCCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H25FN4O4/c1-16(33)24-25(32-12-4-3-5-13-32)20-9-7-18(15-23(20)36-26(24)34)30-27-29-11-10-21(31-27)19-8-6-17(28)14-22(19)35-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,29,30,31)
InChIKeyXLEXQTAZFDJBEA-UHFFFAOYSA-N
XLogP5.33
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one (CID 155677613) is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one is COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCCCC4)c(C(C)=O)c(=O)oc3c2)n1.
What is the InChIKey of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one?
The InChIKey is XLEXQTAZFDJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-16(33)24-25(32-12-4-3-5-13-32)20-9-7-18(15-23(20)36-26(24)34)30-27-29-11-10-21(31-27)19-8-6-17(28)14-22(19)35-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,29,30,31).
What are the key properties of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one?
3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one has a molecular weight of 488.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperidin-1-ylchromen-2-one is sourced from PubChem (CID 155677613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).