(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C25H22F2N8O3S — CID 178138648

About (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178138648) has the molecular formula C25H22F2N8O3S and a molecular weight of 552.57 g/mol. Its IUPAC name is (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 178138648
• Molecular Formula: C25H22F2N8O3S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.15
• IUPAC Name: (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cnc(C3CC3(F)F)nc1)c2=O
• InChI: InChI=1S/C25H22F2N8O3S/c1-11-2-17(23(37)33-9-14-3-12-6-29-19(28)4-18(12)39-14)35-21(11)32-10-16(24(35)38)34-22(36)13-7-30-20(31-8-13)15-5-25(15,26)27/h3-4,6-8,10-11,15,17H,2,5,9H2,1H3,(H2,28,29)(H,33,37)(H,34,36)/t11-,15?,17+/m1/s1
• InChIKey: LXBVVFCYORVOHC-LGKASGOFSA-N
• XLogP: 2.96
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178138648) is (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cnc(C3CC3(F)F)nc1)c2=O.

What is the InChIKey of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is LXBVVFCYORVOHC-LGKASGOFSA-N. The full InChI is InChI=1S/C25H22F2N8O3S/c1-11-2-17(23(37)33-9-14-3-12-6-29-19(28)4-18(12)39-14)35-21(11)32-10-16(24(35)38)34-22(36)13-7-30-20(31-8-13)15-5-25(15,26)27/h3-4,6-8,10-11,15,17H,2,5,9H2,1H3,(H2,28,29)(H,33,37)(H,34,36)/t11-,15?,17+/m1/s1.

What are the key properties of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178138648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).