N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide

C31H39N9O2 — CID 165117093

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide (PubChem CID 165117093) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide
• PubChem CID: 165117093
• Molecular Formula: C31H39N9O2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-c3ccn(C)n3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39N9O2/c1-8-31(41)36-25-17-26(28(42-21(2)3)18-27(25)39(6)16-15-38(4)5)35-30-19-29(32-20-33-30)34-23-12-10-9-11-22(23)24-13-14-40(7)37-24/h8-14,17-21H,1,15-16H2,2-7H3,(H,36,41)(H2,32,33,34,35)
• InChIKey: FHSQIIOGAZUPNK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.27
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-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide (CID 165117093) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-c3ccn(C)n3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide?

The InChIKey is FHSQIIOGAZUPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-8-31(41)36-25-17-26(28(42-21(2)3)18-27(25)39(6)16-15-38(4)5)35-30-19-29(32-20-33-30)34-23-12-10-9-11-22(23)24-13-14-40(7)37-24/h8-14,17-21H,1,15-16H2,2-7H3,(H,36,41)(H2,32,33,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide has a molecular weight of 569.71 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide is sourced from PubChem (CID 165117093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).