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

C29H32ClFN8O2 — CID 154584074

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

N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154584074) has the molecular formula C29H32ClFN8O2 and a molecular weight of 579.08 g/mol. Its IUPAC name is N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154584074
• Molecular Formula: C29H32ClFN8O2
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(c3)c(Cl)cn4C)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H32ClFN8O2/c1-6-26(40)34-22-12-23(25(41-5)13-24(22)39-9-7-18(8-10-39)37(2)3)35-29-33-15-21(31)27(36-29)17-11-19-20(30)16-38(4)28(19)32-14-17/h6,11-16,18H,1,7-10H2,2-5H3,(H,34,40)(H,33,35,36)
• InChIKey: GPCFAVWDKJYMQR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	5.23
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-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 154584074) is N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(c3)c(Cl)cn4C)n2)c(OC)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is GPCFAVWDKJYMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O2/c1-6-26(40)34-22-12-23(25(41-5)13-24(22)39-9-7-18(8-10-39)37(2)3)35-29-33-15-21(31)27(36-29)17-11-19-20(30)16-38(4)28(19)32-14-17/h6,11-16,18H,1,7-10H2,2-5H3,(H,34,40)(H,33,35,36).

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

N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 579.08 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154584074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).