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

C29H33FN8O2 — CID 118351799

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118351799) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118351799
• Molecular Formula: C29H33FN8O2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H33FN8O2/c1-6-26(39)33-22-14-23(25(40-5)15-24(22)38-11-8-20(9-12-38)36(2)3)34-29-32-17-21(30)27(35-29)19-13-18-7-10-37(4)28(18)31-16-19/h6-7,10,13-17,20H,1,8-9,11-12H2,2-5H3,(H,33,39)(H,32,34,35)
• InChIKey: ZLFIUNLOACAXDC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylpyrrolo[2,3-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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118351799) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-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-methylpyrrolo[2,3-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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(ccn4C)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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZLFIUNLOACAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-6-26(39)33-22-14-23(25(40-5)15-24(22)38-11-8-20(9-12-38)36(2)3)34-29-32-17-21(30)27(35-29)19-13-18-7-10-37(4)28(18)31-16-19/h6-7,10,13-17,20H,1,8-9,11-12H2,2-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 544.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118351799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).