4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C25H24F4N8O — CID 155202813

About 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155202813) has the molecular formula C25H24F4N8O and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• PubChem CID: 155202813
• Molecular Formula: C25H24F4N8O
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.20
• IUPAC Name: 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• SMILES: CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC(F)(F)F)ccc1F
• InChI: InChI=1S/C25H24F4N8O/c1-24(2,12-30)20-18(26)5-6-19(35-20)36-21-17(22(38)33-13-25(27,28)29)11-32-23(37-21)34-16-4-3-15-10-31-8-7-14(15)9-16/h3-6,9,11,31H,7-8,10,13H2,1-2H3,(H,33,38)(H2,32,34,35,36,37)
• InChIKey: UJTARKITQHRJJD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 127.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.24
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-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155202813) is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC(F)(F)F)ccc1F.

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

The InChIKey is UJTARKITQHRJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O/c1-24(2,12-30)20-18(26)5-6-19(35-20)36-21-17(22(38)33-13-25(27,28)29)11-32-23(37-21)34-16-4-3-15-10-31-8-7-14(15)9-16/h3-6,9,11,31H,7-8,10,13H2,1-2H3,(H,33,38)(H2,32,34,35,36,37).

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

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 4.24, 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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155202813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).