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

C27H26FN5O4 — CID 155677579

IUPAC3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)
InChIKeyXZKBHFRAGXAXSC-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.10
Rot. Bonds6

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

3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 155677579) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID155677579
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)
InChIKeyXZKBHFRAGXAXSC-UHFFFAOYSA-N
XLogP4.10
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one (CID 155677579) is 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one is COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is XZKBHFRAGXAXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31).
What are the key properties of 3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one?
3-acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 503.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 155677579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).