N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C35H44N8O3 — CID 129222429

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 129222429) has the molecular formula C35H44N8O3 and a molecular weight of 624.79 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 129222429
• Molecular Formula: C35H44N8O3
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.35
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCC(OC)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C35H44N8O3/c1-7-31(44)37-27-20-28(30(46-6)21-29(27)41(4)19-18-40(2)3)39-35-36-15-13-26(38-35)32-25-12-8-10-23-11-9-16-43(33(23)25)34(32)42-17-14-24(22-42)45-5/h7-8,10,12-13,15,20-21,24H,1,9,11,14,16-19,22H2,2-6H3,(H,37,44)(H,36,38,39)
• InChIKey: BYCMWPCLWQNBNU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 100.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 129222429) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCC(OC)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BYCMWPCLWQNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O3/c1-7-31(44)37-27-20-28(30(46-6)21-29(27)41(4)19-18-40(2)3)39-35-36-15-13-26(38-35)32-25-12-8-10-23-11-9-16-43(33(23)25)34(32)42-17-14-24(22-42)45-5/h7-8,10,12-13,15,20-21,24H,1,9,11,14,16-19,22H2,2-6H3,(H,37,44)(H,36,38,39).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 624.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(3-methoxypyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129222429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).