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

C28H29FN8O — CID 155203257

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

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 155203257) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 155203257
• Molecular Formula: C28H29FN8O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
• SMILES: CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NC2CC2)ccc1F
• InChI: InChI=1S/C28H29FN8O/c1-27(2,15-30)23-21(29)7-8-22(35-23)36-24-19(25(38)33-17-3-4-17)14-31-26(37-24)34-18-5-6-20-16(13-18)9-12-32-28(20)10-11-28/h5-8,13-14,17,32H,3-4,9-12H2,1-2H3,(H,33,38)(H2,31,34,35,36,37)
• InChIKey: NHCKUMBIKMXNPX-UHFFFAOYSA-N
• XLogP: 4.33
• 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	512.59
LogP ≤ 5	4.33
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]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide (CID 155203257) is 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide is CC(C)(C#N)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NC2CC2)ccc1F.

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

The InChIKey is NHCKUMBIKMXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-27(2,15-30)23-21(29)7-8-22(35-23)36-24-19(25(38)33-17-3-4-17)14-31-26(37-24)34-18-5-6-20-16(13-18)9-12-32-28(20)10-11-28/h5-8,13-14,17,32H,3-4,9-12H2,1-2H3,(H,33,38)(H2,31,34,35,36,37).

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

4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.33, 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]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155203257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).