N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C29H30N6O3 — CID 134444765

About N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134444765) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 134444765
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccc#cc35)CCC4)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C29H30N6O3/c1-5-27(36)31-22-17-21(25(37-4)18-26(22)38-16-15-34(2)3)33-29-30-13-12-20(32-29)28-19-9-6-7-10-23(19)35-14-8-11-24(28)35/h5,7,10,12-13,17-18H,1,8,11,14-16H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: XHHKKPUVETWZTH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.46
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-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 134444765) is N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccc#cc35)CCC4)n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XHHKKPUVETWZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-5-27(36)31-22-17-21(25(37-4)18-26(22)38-16-15-34(2)3)33-29-30-13-12-20(32-29)28-19-9-6-7-10-23(19)35-14-8-11-24(28)35/h5,7,10,12-13,17-18H,1,8,11,14-16H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134444765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).