2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine

C41H46N14O — CID 137374109

IUPAC2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine
SMILESCc1cn2nc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)cc2c(C)n1.Cc1cn2nc(C3=CCN4C=C(N5CCNCC5)C=CC4=N3)cc2c(C)n1
InChIInChI=1S/C21H23N7O.C20H23N7/c1-13-10-26(7-6-22-13)16-4-5-20-24-17(9-21(29)27(20)12-16)18-8-19-15(3)23-14(2)11-28(19)25-18;1-14-12-27-19(15(2)22-14)11-18(24-27)17-5-8-26-13-16(3-4-20(26)23-17)25-9-6-21-7-10-25/h4-5,8-9,11-13,22H,6-7,10H2,1-3H3;3-5,11-13,21H,6-10H2,1-2H3/t13-;/m0./s1
InChIKeyYMPKELPJXKABPO-ZOWNYOTGSA-N
MW750.92 g/mol
LogP3.54
Rot. Bonds4

About 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine

2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 137374109) has the molecular formula C41H46N14O and a molecular weight of 750.92 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine
PubChem CID137374109
Molecular FormulaC41H46N14O
Molecular Weight750.92 g/mol
Exact Mass750.40
IUPAC Name2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine
SMILESCc1cn2nc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)cc2c(C)n1.Cc1cn2nc(C3=CCN4C=C(N5CCNCC5)C=CC4=N3)cc2c(C)n1
InChIInChI=1S/C21H23N7O.C20H23N7/c1-13-10-26(7-6-22-13)16-4-5-20-24-17(9-21(29)27(20)12-16)18-8-19-15(3)23-14(2)11-28(19)25-18;1-14-12-27-19(15(2)22-14)11-18(24-27)17-5-8-26-13-16(3-4-20(26)23-17)25-9-6-21-7-10-25/h4-5,8-9,11-13,22H,6-7,10H2,1-3H3;3-5,11-13,21H,6-10H2,1-2H3/t13-;/m0./s1
InChIKeyYMPKELPJXKABPO-ZOWNYOTGSA-N
XLogP3.54
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine (CID 137374109) is 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine is Cc1cn2nc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)cc2c(C)n1.Cc1cn2nc(C3=CCN4C=C(N5CCNCC5)C=CC4=N3)cc2c(C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is YMPKELPJXKABPO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H23N7O.C20H23N7/c1-13-10-26(7-6-22-13)16-4-5-20-24-17(9-21(29)27(20)12-16)18-8-19-15(3)23-14(2)11-28(19)25-18;1-14-12-27-19(15(2)22-14)11-18(24-27)17-5-8-26-13-16(3-4-20(26)23-17)25-9-6-21-7-10-25/h4-5,8-9,11-13,22H,6-7,10H2,1-3H3;3-5,11-13,21H,6-10H2,1-2H3/t13-;/m0./s1.
What are the key properties of 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine?
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 750.92 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 137374109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).