N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C26H34ClFN8O3S — CID 145418446

About N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 145418446) has the molecular formula C26H34ClFN8O3S and a molecular weight of 593.13 g/mol. Its IUPAC name is N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 145418446
• Molecular Formula: C26H34ClFN8O3S
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
• SMILES: CC/C(=N\C(N)=C(/N)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl)N1CCC(F)(CN)CC1
• InChI: InChI=1S/C26H34ClFN8O3S/c1-2-17(35-12-9-26(28,14-29)10-13-35)33-21(30)22(31)40-16-7-5-6-15(20(16)27)32-23(37)19-24(38)34-18-8-3-4-11-36(18)25(19)39/h5-7,38H,2-4,8-14,29-31H2,1H3,(H,32,37)/b22-21+,33-17+
• InChIKey: RRKDJQNSVMWNBQ-IHQYANSFSA-N
• XLogP: 2.90
• TPSA: 177.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 145418446) is N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is CC/C(=N\C(N)=C(/N)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl)N1CCC(F)(CN)CC1.

What is the InChIKey of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is RRKDJQNSVMWNBQ-IHQYANSFSA-N. The full InChI is InChI=1S/C26H34ClFN8O3S/c1-2-17(35-12-9-26(28,14-29)10-13-35)33-21(30)22(31)40-16-7-5-6-15(20(16)27)32-23(37)19-24(38)34-18-8-3-4-11-36(18)25(19)39/h5-7,38H,2-4,8-14,29-31H2,1H3,(H,32,37)/b22-21+,33-17+.

What are the key properties of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?

N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 593.13 g/mol, XLogP of 2.90, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145418446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).