N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H39N7O2 — CID 145022745

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 145022745) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 145022745
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C3CN(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H39N7O2/c1-8-29(38)32-24-17-25(28(39-7)18-27(24)36(6)16-15-35(4)5)34-30-31-14-13-23(33-30)22-19-37(20(2)3)26-12-10-9-11-21(22)26/h8-14,17-18,20,22H,1,15-16,19H2,2-7H3,(H,32,38)(H,31,33,34)
• InChIKey: LBUSDRCVCDWAJQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 145022745) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-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-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C3CN(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LBUSDRCVCDWAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-8-29(38)32-24-17-25(28(39-7)18-27(24)36(6)16-15-35(4)5)34-30-31-14-13-23(33-30)22-19-37(20(2)3)26-12-10-9-11-21(22)26/h8-14,17-18,20,22H,1,15-16,19H2,2-7H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 529.69 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-yl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 145022745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).