N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C26H26ClN7O4S — CID 139509488

IUPACN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(CN)CCN(c2ncc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C26H26ClN7O4S/c1-26(14-28)8-11-33(12-9-26)21-24(37)32-18(13-29-21)39-16-6-4-5-15(20(16)27)30-22(35)19-23(36)31-17-7-2-3-10-34(17)25(19)38/h2-7,10,13,36H,8-9,11-12,14,28H2,1H3,(H,30,35)(H,32,37)
InChIKeyZSACBAVMAQTKIM-UHFFFAOYSA-N
MW568.06 g/mol
LogP3.11
Rot. Bonds6

About N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 139509488) has the molecular formula C26H26ClN7O4S and a molecular weight of 568.06 g/mol. Its IUPAC name is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID139509488
Molecular FormulaC26H26ClN7O4S
Molecular Weight568.06 g/mol
Exact Mass567.15
IUPAC NameN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(CN)CCN(c2ncc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C26H26ClN7O4S/c1-26(14-28)8-11-33(12-9-26)21-24(37)32-18(13-29-21)39-16-6-4-5-15(20(16)27)30-22(35)19-23(36)31-17-7-2-3-10-34(17)25(19)38/h2-7,10,13,36H,8-9,11-12,14,28H2,1H3,(H,30,35)(H,32,37)
InChIKeyZSACBAVMAQTKIM-UHFFFAOYSA-N
XLogP3.11
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.06
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 139509488) is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is CC1(CN)CCN(c2ncc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)[nH]c2=O)CC1.
What is the InChIKey of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZSACBAVMAQTKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4S/c1-26(14-28)8-11-33(12-9-26)21-24(37)32-18(13-29-21)39-16-6-4-5-15(20(16)27)30-22(35)19-23(36)31-17-7-2-3-10-34(17)25(19)38/h2-7,10,13,36H,8-9,11-12,14,28H2,1H3,(H,30,35)(H,32,37).
What are the key properties of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 568.06 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139509488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).