3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C30H29F2N9O2 — CID 122546343

About 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 122546343) has the molecular formula C30H29F2N9O2 and a molecular weight of 585.62 g/mol. Its IUPAC name is 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 122546343
• Molecular Formula: C30H29F2N9O2
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.24
• IUPAC Name: 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc(N)c(O[C@@H]3CCC[C@H]3N)n2)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H29F2N9O2/c1-16(19-9-10-21(31)22(32)11-19)39-29(42)26-28(38-14-20(12-33)40-26)37-13-17-5-7-18(8-6-17)24-15-36-27(35)30(41-24)43-25-4-2-3-23(25)34/h5-11,14-16,23,25H,2-4,13,34H2,1H3,(H2,35,36)(H,37,38)(H,39,42)/t16?,23-,25-/m1/s1
• InChIKey: ZOGFGWCYYVGNLK-SFKVQSMJSA-N
• XLogP: 4.03
• TPSA: 177.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 122546343) is 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc(N)c(O[C@@H]3CCC[C@H]3N)n2)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is ZOGFGWCYYVGNLK-SFKVQSMJSA-N. The full InChI is InChI=1S/C30H29F2N9O2/c1-16(19-9-10-21(31)22(32)11-19)39-29(42)26-28(38-14-20(12-33)40-26)37-13-17-5-7-18(8-6-17)24-15-36-27(35)30(41-24)43-25-4-2-3-23(25)34/h5-11,14-16,23,25H,2-4,13,34H2,1H3,(H2,35,36)(H,37,38)(H,39,42)/t16?,23-,25-/m1/s1.

What are the key properties of 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-amino-6-[(1R,2R)-2-aminocyclopentyl]oxypyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).