4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C27H26F4N8O — CID 155203252

About 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155203252) has the molecular formula C27H26F4N8O and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• PubChem CID: 155203252
• Molecular Formula: C27H26F4N8O
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• SMILES: CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NCC(F)(F)F)ccc1F
• InChI: InChI=1S/C27H26F4N8O/c1-25(2,13-32)21-19(28)5-6-20(37-21)38-22-17(23(40)34-14-27(29,30)31)12-33-24(39-22)36-16-3-4-18-15(11-16)7-10-35-26(18)8-9-26/h3-6,11-12,35H,7-10,14H2,1-2H3,(H,34,40)(H2,33,36,37,38,39)
• InChIKey: USWZSUREEISYQT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155203252) is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NCC(F)(F)F)ccc1F.

What is the InChIKey of 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The InChIKey is USWZSUREEISYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O/c1-25(2,13-32)21-19(28)5-6-20(37-21)38-22-17(23(40)34-14-27(29,30)31)12-33-24(39-22)36-16-3-4-18-15(11-16)7-10-35-26(18)8-9-26/h3-6,11-12,35H,7-10,14H2,1-2H3,(H,34,40)(H2,33,36,37,38,39).

What are the key properties of 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155203252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).