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

C30H35N7O2S — CID 177181577

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

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 (PubChem CID 177181577) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 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.

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
• PubChem CID: 177181577
• Molecular Formula: C30H35N7O2S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.26
• 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
• SMILES: CC#Cc1cc(N)cc(C2Cc3nc(OC)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CS2)c1C1CC1
• InChI: InChI=1S/C30H35N7O2S/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/h12-13,18,25H,6,8-11,14-16,31H2,1-4H3,(H,32,38)
• InChIKey: CPBTVXXRXUZCNA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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?

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 (CID 177181577) 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.

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?

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 is CC#Cc1cc(N)cc(C2Cc3nc(OC)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CS2)c1C1CC1.

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?

The InChIKey is CPBTVXXRXUZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S/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/h12-13,18,25H,6,8-11,14-16,31H2,1-4H3,(H,32,38).

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?

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 has a molecular weight of 557.72 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 177181577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).