(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C22H22Cl2N6O2 — CID 177114798

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114798) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 177114798
• Molecular Formula: C22H22Cl2N6O2
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.12
• IUPAC Name: (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2c(Cl)nc(NCc3ccc(Cl)cc3)c(=O)n21
• InChI: InChI=1S/C22H22Cl2N6O2/c1-12-14(4-9-18(25)28-12)11-27-21(31)17-8-7-16-19(24)29-20(22(32)30(16)17)26-10-13-2-5-15(23)6-3-13/h2-6,9,17H,7-8,10-11H2,1H3,(H2,25,28)(H,26,29)(H,27,31)/t17-/m0/s1
• InChIKey: RATMIDWWJIJQTA-KRWDZBQOSA-N
• XLogP: 3.25
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114798) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2c(Cl)nc(NCc3ccc(Cl)cc3)c(=O)n21.

What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is RATMIDWWJIJQTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-12-14(4-9-18(25)28-12)11-27-21(31)17-8-7-16-19(24)29-20(22(32)30(16)17)26-10-13-2-5-15(23)6-3-13/h2-6,9,17H,7-8,10-11H2,1H3,(H2,25,28)(H,26,29)(H,27,31)/t17-/m0/s1.

What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 473.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-chloro-3-[(4-chlorophenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).