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

C24H31FN6O4 — CID 54684198

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN1CCN(C(=O)CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)CC1
InChIInChI=1S/C24H31FN6O4/c1-24(2)23-27-19(21(34)26-14-16-4-6-17(25)7-5-16)20(33)22(35)31(23)13-12-30(24)15-18(32)29-10-8-28(3)9-11-29/h4-7,33H,8-15H2,1-3H3,(H,26,34)
InChIKeySDTFNZLHIZHKSU-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.34
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54684198) has the molecular formula C24H31FN6O4 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54684198
Molecular FormulaC24H31FN6O4
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN1CCN(C(=O)CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)CC1
InChIInChI=1S/C24H31FN6O4/c1-24(2)23-27-19(21(34)26-14-16-4-6-17(25)7-5-16)20(33)22(35)31(23)13-12-30(24)15-18(32)29-10-8-28(3)9-11-29/h4-7,33H,8-15H2,1-3H3,(H,26,34)
InChIKeySDTFNZLHIZHKSU-UHFFFAOYSA-N
XLogP0.34
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54684198) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CN1CCN(C(=O)CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is SDTFNZLHIZHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4/c1-24(2)23-27-19(21(34)26-14-16-4-6-17(25)7-5-16)20(33)22(35)31(23)13-12-30(24)15-18(32)29-10-8-28(3)9-11-29/h4-7,33H,8-15H2,1-3H3,(H,26,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 0.34, 5 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-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54684198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).