N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide

C29H35ClN6O3 — CID 145022872

About N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 145022872) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 145022872
• Molecular Formula: C29H35ClN6O3
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(C3CN(C)c4ccccc43)n2)c(OC)cc1OC(CC)CN(C)C
• InChI: InChI=1S/C29H35ClN6O3/c1-7-18(16-35(3)4)39-26-14-25(38-6)22(13-23(26)32-27(37)8-2)33-29-31-15-21(30)28(34-29)20-17-36(5)24-12-10-9-11-19(20)24/h8-15,18,20H,2,7,16-17H2,1,3-6H3,(H,32,37)(H,31,33,34)
• InChIKey: SWWQYDCRZIXKGD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.31
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-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide (CID 145022872) is N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(C3CN(C)c4ccccc43)n2)c(OC)cc1OC(CC)CN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SWWQYDCRZIXKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-7-18(16-35(3)4)39-26-14-25(38-6)22(13-23(26)32-27(37)8-2)33-29-31-15-21(30)28(34-29)20-17-36(5)24-12-10-9-11-19(20)24/h8-15,18,20H,2,7,16-17H2,1,3-6H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 551.09 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 145022872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).