[7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone

C29H33ClN6O — CID 123749019

About [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone

[7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone (PubChem CID 123749019) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone
• PubChem CID: 123749019
• Molecular Formula: C29H33ClN6O
• Molecular Weight: 517.08 g/mol
• Exact Mass: 516.24
• IUPAC Name: [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone
• SMILES: CCCC(=CC1CN(C(=O)c2cc3cc(Nc4nccc(C5=CCC(C)C=N5)n4)cc(Cl)c3[nH]2)C1)CC
• InChI: InChI=1S/C29H33ClN6O/c1-4-6-19(5-2)11-20-16-36(17-20)28(37)26-13-21-12-22(14-23(30)27(21)34-26)33-29-31-10-9-25(35-29)24-8-7-18(3)15-32-24/h8-15,18,20,34H,4-7,16-17H2,1-3H3,(H,31,33,35)
• InChIKey: WOFCBJBSTSUQLE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.08
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone?

The IUPAC name of [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone (CID 123749019) is [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone.

What is the SMILES notation for [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone?

The canonical SMILES for [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone is CCCC(=CC1CN(C(=O)c2cc3cc(Nc4nccc(C5=CCC(C)C=N5)n4)cc(Cl)c3[nH]2)C1)CC.

What is the InChIKey of [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone?

The InChIKey is WOFCBJBSTSUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-4-6-19(5-2)11-20-16-36(17-20)28(37)26-13-21-12-22(14-23(30)27(21)34-26)33-29-31-10-9-25(35-29)24-8-7-18(3)15-32-24/h8-15,18,20,34H,4-7,16-17H2,1-3H3,(H,31,33,35).

What are the key properties of [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone?

[7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone has a molecular weight of 517.08 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone is sourced from PubChem (CID 123749019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).