6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide

C25H22F2N4O3 — CID 123704686

IUPAC6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)ccc3F)n2)c1
InChIInChI=1S/C25H22F2N4O3/c1-25(34,10-11-31(2)15-32)9-8-16-4-3-5-17(12-16)24-29-21(14-22(30-24)23(28)33)19-13-18(26)6-7-20(19)27/h3-7,12-15,34H,10-11H2,1-2H3,(H2,28,33)
InChIKeyRTSRQWUOYULHFS-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.77
Rot. Bonds7

About 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide

6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 123704686) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
PubChem CID123704686
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)ccc3F)n2)c1
InChIInChI=1S/C25H22F2N4O3/c1-25(34,10-11-31(2)15-32)9-8-16-4-3-5-17(12-16)24-29-21(14-22(30-24)23(28)33)19-13-18(26)6-7-20(19)27/h3-7,12-15,34H,10-11H2,1-2H3,(H2,28,33)
InChIKeyRTSRQWUOYULHFS-UHFFFAOYSA-N
XLogP2.77
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123960550
2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide
CID 123409726
(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
CID 159556174
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 144793808
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide
CID 123316431
6-(2,4-difluorophenyl)-N,N-dimethylpyridine-2-carboxamide
CID 77083219

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide (CID 123704686) is 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide is CN(C=O)CCC(C)(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)ccc3F)n2)c1.
What is the InChIKey of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is RTSRQWUOYULHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-25(34,10-11-31(2)15-32)9-8-16-4-3-5-17(12-16)24-29-21(14-22(30-24)23(28)33)19-13-18(26)6-7-20(19)27/h3-7,12-15,34H,10-11H2,1-2H3,(H2,28,33).
What are the key properties of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).