N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H32F2N8O2 — CID 126667431

About N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667431) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667431
• Molecular Formula: C29H32F2N8O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC(F)F)cc1N1CCC[C@H]1CN(C)C
• InChI: InChI=1S/C29H32F2N8O2/c1-5-26(40)34-21-14-22(25(41-28(30)31)15-24(21)39-13-7-8-18(39)16-37(2)3)36-29-33-12-10-20(35-29)19-17-38(4)23-9-6-11-32-27(19)23/h5-6,9-12,14-15,17-18,28H,1,7-8,13,16H2,2-4H3,(H,34,40)(H,33,35,36)/t18-/m0/s1
• InChIKey: GUMHDURDWPHZGZ-SFHVURJKSA-N
• XLogP: 5.03
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.03
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-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667431) is N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC(F)F)cc1N1CCC[C@H]1CN(C)C.

What is the InChIKey of N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GUMHDURDWPHZGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-5-26(40)34-21-14-22(25(41-28(30)31)15-24(21)39-13-7-8-18(39)16-37(2)3)36-29-33-12-10-20(35-29)19-17-38(4)23-9-6-11-32-27(19)23/h5-6,9-12,14-15,17-18,28H,1,7-8,13,16H2,2-4H3,(H,34,40)(H,33,35,36)/t18-/m0/s1.

What are the key properties of N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 562.63 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).