4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C28H27FN6O5 — CID 118888920

IUPAC4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIInChI=1S/C28H27FN6O5/c1-16-25(27(38)32-20-5-7-23-19(12-20)14-30-34-23)26(33-28(39)31-16)17-4-6-22(29)18(11-17)13-24(37)35(8-9-36)15-21-3-2-10-40-21/h2-7,10-12,14,26,36H,8-9,13,15H2,1H3,(H,30,34)(H,32,38)(H2,31,33,39)
InChIKeyXDRQDASDMMOFJE-UHFFFAOYSA-N
MW546.56 g/mol
LogP3.13
Rot. Bonds9

About 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888920) has the molecular formula C28H27FN6O5 and a molecular weight of 546.56 g/mol. Its IUPAC name is 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888920
Molecular FormulaC28H27FN6O5
Molecular Weight546.56 g/mol
Exact Mass546.20
IUPAC Name4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIInChI=1S/C28H27FN6O5/c1-16-25(27(38)32-20-5-7-23-19(12-20)14-30-34-23)26(33-28(39)31-16)17-4-6-22(29)18(11-17)13-24(37)35(8-9-36)15-21-3-2-10-40-21/h2-7,10-12,14,26,36H,8-9,13,15H2,1H3,(H,30,34)(H,32,38)(H2,31,33,39)
InChIKeyXDRQDASDMMOFJE-UHFFFAOYSA-N
XLogP3.13
TPSA152.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888920) is 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1.
What is the InChIKey of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XDRQDASDMMOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O5/c1-16-25(27(38)32-20-5-7-23-19(12-20)14-30-34-23)26(33-28(39)31-16)17-4-6-22(29)18(11-17)13-24(37)35(8-9-36)15-21-3-2-10-40-21/h2-7,10-12,14,26,36H,8-9,13,15H2,1H3,(H,30,34)(H,32,38)(H2,31,33,39).
What are the key properties of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 3.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[2-[furan-2-ylmethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118888920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).