N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H32FN9O2 — CID 118351813

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118351813) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118351813
• Molecular Formula: C28H32FN9O2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H32FN9O2/c1-6-25(39)33-21-12-22(24(40-5)13-23(21)38-9-7-19(8-10-38)36(2)3)34-28-31-16-20(29)26(35-28)17-11-18-15-32-37(4)27(18)30-14-17/h6,11-16,19H,1,7-10H2,2-5H3,(H,33,39)(H,31,34,35)
• InChIKey: VCLBNNWMEMGQIT-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118351813) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is VCLBNNWMEMGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-6-25(39)33-21-12-22(24(40-5)13-23(21)38-9-7-19(8-10-38)36(2)3)34-28-31-16-20(29)26(35-28)17-11-18-15-32-37(4)27(18)30-14-17/h6,11-16,19H,1,7-10H2,2-5H3,(H,33,39)(H,31,34,35).

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 545.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118351813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).