N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H37N9O2 — CID 141489627

About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489627) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 141489627
• Molecular Formula: C31H37N9O2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.31
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C31H37N9O2/c1-6-30(41)34-25-19-26(28(42-5)20-27(25)40-17-12-21(13-18-40)38(2)3)35-31-32-15-11-29(36-31)33-23-10-8-7-9-22(23)24-14-16-39(4)37-24/h6-11,14-16,19-21H,1,12-13,17-18H2,2-5H3,(H,34,41)(H2,32,33,35,36)
• InChIKey: BRIZTGRFTOEGGN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489627) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is BRIZTGRFTOEGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2/c1-6-30(41)34-25-19-26(28(42-5)20-27(25)40-17-12-21(13-18-40)38(2)3)35-31-32-15-11-29(36-31)33-23-10-8-7-9-22(23)24-14-16-39(4)37-24/h6-11,14-16,19-21H,1,12-13,17-18H2,2-5H3,(H,34,41)(H2,32,33,35,36).

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

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 567.70 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).