N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C22H29FN6O5S — CID 54682247

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)N(C)C2CCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)CC1
InChIInChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)
InChIKeyYLIYNHWYALYMOQ-UHFFFAOYSA-N
MW508.58 g/mol
LogP0.28
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54682247) has the molecular formula C22H29FN6O5S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54682247
Molecular FormulaC22H29FN6O5S
Molecular Weight508.58 g/mol
Exact Mass508.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)N(C)C2CCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)CC1
InChIInChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)
InChIKeyYLIYNHWYALYMOQ-UHFFFAOYSA-N
XLogP0.28
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

Bms-707035
CID 54682040
N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 54682247) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is CN1CCN(S(=O)(=O)N(C)C2CCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is YLIYNHWYALYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).