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

C31H37N9O2 — CID 165117090

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

N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 165117090) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 165117090
• Molecular Formula: C31H37N9O2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.31
• IUPAC Name: N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-c3ccn(C)n3)ncn2)c(OC2CC2)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H37N9O2/c1-6-31(41)36-25-17-26(28(42-21-11-12-21)18-27(25)39(4)16-15-38(2)3)35-30-19-29(32-20-33-30)34-23-10-8-7-9-22(23)24-13-14-40(5)37-24/h6-10,13-14,17-21H,1,11-12,15-16H2,2-5H3,(H,36,41)(H2,32,33,34,35)
• InChIKey: ZCMSJWPKFHMGNC-UHFFFAOYSA-N
• XLogP: 5.03
• 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	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-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 165117090) is N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-c3ccn(C)n3)ncn2)c(OC2CC2)cc1N(C)CCN(C)C.

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

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

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

N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 567.70 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyclopropyloxy-2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 165117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).