5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

C38H47FN8O2S — CID 177181576

About 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 177181576) has the molecular formula C38H47FN8O2S and a molecular weight of 698.91 g/mol. Its IUPAC name is 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• PubChem CID: 177181576
• Molecular Formula: C38H47FN8O2S
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.35
• IUPAC Name: 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• SMILES: CC#Cc1cc(N)cc(C2Cc3nc(OC)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CS2)c1C1CC1.F/C=C1/CC2CCCN2C1
• InChI: InChI=1S/C30H35N7O2S.C8H12FN/c1-5-7-19-12-20(31)13-21(26(19)18-8-9-18)25-14-23-22(16-40-25)28(34-30(33-23)39-4)36-10-6-11-37-24(15-36)17(2)27(35-37)29(38)32-3;9-5-7-4-8-2-1-3-10(8)6-7/h12-13,18,25H,6,8-11,14-16,31H2,1-4H3,(H,32,38);5,8H,1-4,6H2/b;7-5-
• InChIKey: FHAAYGQYKGBZMM-GMLUHMIMSA-N
• XLogP: 5.83
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The IUPAC name of 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (CID 177181576) is 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

What is the SMILES notation for 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The canonical SMILES for 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is CC#Cc1cc(N)cc(C2Cc3nc(OC)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CS2)c1C1CC1.F/C=C1/CC2CCCN2C1.

What is the InChIKey of 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The InChIKey is FHAAYGQYKGBZMM-GMLUHMIMSA-N. The full InChI is InChI=1S/C30H35N7O2S.C8H12FN/c1-5-7-19-12-20(31)13-21(26(19)18-8-9-18)25-14-23-22(16-40-25)28(34-30(33-23)39-4)36-10-6-11-37-24(15-36)17(2)27(35-37)29(38)32-3;9-5-7-4-8-2-1-3-10(8)6-7/h12-13,18,25H,6,8-11,14-16,31H2,1-4H3,(H,32,38);5,8H,1-4,6H2/b;7-5-.

What are the key properties of 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 698.91 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 177181576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).