4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C25H25F4N7OS — CID 155202697

About 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155202697) has the molecular formula C25H25F4N7OS and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• PubChem CID: 155202697
• Molecular Formula: C25H25F4N7OS
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1cnc(Nc2ccc3c(c2)CNCC32CC2)nc1Nc1nc(C2(CF)CC2)cs1
• InChI: InChI=1S/C25H25F4N7OS/c26-11-23(3-4-23)18-10-38-22(34-18)36-19-16(20(37)32-13-25(27,28)29)9-31-21(35-19)33-15-1-2-17-14(7-15)8-30-12-24(17)5-6-24/h1-2,7,9-10,30H,3-6,8,11-13H2,(H,32,37)(H2,31,33,34,35,36)
• InChIKey: SCYGUNGXQLZVKR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155202697) is 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is O=C(NCC(F)(F)F)c1cnc(Nc2ccc3c(c2)CNCC32CC2)nc1Nc1nc(C2(CF)CC2)cs1.

What is the InChIKey of 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The InChIKey is SCYGUNGXQLZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7OS/c26-11-23(3-4-23)18-10-38-22(34-18)36-19-16(20(37)32-13-25(27,28)29)9-31-21(35-19)33-15-1-2-17-14(7-15)8-30-12-24(17)5-6-24/h1-2,7,9-10,30H,3-6,8,11-13H2,(H,32,37)(H2,31,33,34,35,36).

What are the key properties of 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155202697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).