tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate

C30H33ClN8O5S — CID 175979480

About tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 175979480) has the molecular formula C30H33ClN8O5S and a molecular weight of 653.17 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 175979480
• Molecular Formula: C30H33ClN8O5S
• Molecular Weight: 653.17 g/mol
• Exact Mass: 652.20
• IUPAC Name: tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C30H33ClN8O5S/c1-30(2,3)44-29(43)35-17-10-13-38(14-11-17)16-18-15-33-27(24(32)34-18)45-20-8-6-7-19(23(20)31)36-25(40)22-26(41)37-21-9-4-5-12-39(21)28(22)42/h4-9,12,15,17,41H,10-11,13-14,16H2,1-3H3,(H2,32,34)(H,35,43)(H,36,40)
• InChIKey: DXRBPZYSEWLYMD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 177.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate (CID 175979480) is tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is DXRBPZYSEWLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O5S/c1-30(2,3)44-29(43)35-17-10-13-38(14-11-17)16-18-15-33-27(24(32)34-18)45-20-8-6-7-19(23(20)31)36-25(40)22-26(41)37-21-9-4-5-12-39(21)28(22)42/h4-9,12,15,17,41H,10-11,13-14,16H2,1-3H3,(H2,32,34)(H,35,43)(H,36,40).

What are the key properties of tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 653.17 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 175979480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).