1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one

C25H32ClN7O2S — CID 175919068

IUPAC1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(N4C(=O)C=C(O)N5CCCCC54)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H32ClN7O2S/c1-25(15-27)8-11-31(12-9-25)18-14-29-24(23(28)30-18)36-17-6-4-5-16(22(17)26)33-19-7-2-3-10-32(19)20(34)13-21(33)35/h4-6,13-14,19,34H,2-3,7-12,15,27H2,1H3,(H2,28,30)
InChIKeyWNRGXQKZBRGPKY-UHFFFAOYSA-N
MW530.10 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one

1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one (PubChem CID 175919068) has the molecular formula C25H32ClN7O2S and a molecular weight of 530.10 g/mol. Its IUPAC name is 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one
PubChem CID175919068
Molecular FormulaC25H32ClN7O2S
Molecular Weight530.10 g/mol
Exact Mass529.20
IUPAC Name1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(N4C(=O)C=C(O)N5CCCCC54)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H32ClN7O2S/c1-25(15-27)8-11-31(12-9-25)18-14-29-24(23(28)30-18)36-17-6-4-5-16(22(17)26)33-19-7-2-3-10-32(19)20(34)13-21(33)35/h4-6,13-14,19,34H,2-3,7-12,15,27H2,1H3,(H2,28,30)
InChIKeyWNRGXQKZBRGPKY-UHFFFAOYSA-N
XLogP3.99
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.10
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one (CID 175919068) is 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one is CC1(CN)CCN(c2cnc(Sc3cccc(N4C(=O)C=C(O)N5CCCCC54)c3Cl)c(N)n2)CC1.
What is the InChIKey of 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The InChIKey is WNRGXQKZBRGPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2S/c1-25(15-27)8-11-31(12-9-25)18-14-29-24(23(28)30-18)36-17-6-4-5-16(22(17)26)33-19-7-2-3-10-32(19)20(34)13-21(33)35/h4-6,13-14,19,34H,2-3,7-12,15,27H2,1H3,(H2,28,30).
What are the key properties of 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one?
1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one has a molecular weight of 530.10 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 175919068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).