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

C29H25FN6O4 — CID 118888927

IUPAC4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H25FN6O4/c1-3-10-36(16-22-5-4-11-40-22)25(37)14-19-12-18(6-8-23(19)30)27-26(17(2)32-29(39)34-27)28(38)33-21-7-9-24-20(13-21)15-31-35-24/h1,4-9,11-13,15,27H,10,14,16H2,2H3,(H,31,35)(H,33,38)(H2,32,34,39)
InChIKeyANKZJMPLDCCDAO-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.77
Rot. Bonds8

About 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888927) has the molecular formula C29H25FN6O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888927
Molecular FormulaC29H25FN6O4
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Name4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H25FN6O4/c1-3-10-36(16-22-5-4-11-40-22)25(37)14-19-12-18(6-8-23(19)30)27-26(17(2)32-29(39)34-27)28(38)33-21-7-9-24-20(13-21)15-31-35-24/h1,4-9,11-13,15,27H,10,14,16H2,2H3,(H,31,35)(H,33,38)(H2,32,34,39)
InChIKeyANKZJMPLDCCDAO-UHFFFAOYSA-N
XLogP3.77
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888927) is 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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(prop-2-ynyl)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(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is C#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ANKZJMPLDCCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O4/c1-3-10-36(16-22-5-4-11-40-22)25(37)14-19-12-18(6-8-23(19)30)27-26(17(2)32-29(39)34-27)28(38)33-21-7-9-24-20(13-21)15-31-35-24/h1,4-9,11-13,15,27H,10,14,16H2,2H3,(H,31,35)(H,33,38)(H2,32,34,39).
What are the key properties of 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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(prop-2-ynyl)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 540.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[2-[furan-2-ylmethyl(prop-2-ynyl)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 118888927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).