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

C29H35N9O3 — CID 118351807

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

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118351807) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118351807
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H35N9O3/c1-7-26(39)33-21-13-22(24(40-5)14-23(21)38-10-8-20(9-11-38)36(2)3)34-29-31-17-25(41-6)27(35-29)18-12-19-16-32-37(4)28(19)30-15-18/h7,12-17,20H,1,8-11H2,2-6H3,(H,33,39)(H,31,34,35)
• InChIKey: FNSYLKDWIHJNRH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118351807) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is FNSYLKDWIHJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-7-26(39)33-21-13-22(24(40-5)14-23(21)38-10-8-20(9-11-38)36(2)3)34-29-31-17-25(41-6)27(35-29)18-12-19-16-32-37(4)28(19)30-15-18/h7,12-17,20H,1,8-11H2,2-6H3,(H,33,39)(H,31,34,35).

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

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 557.66 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).