N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide

C29H31ClN6O3S — CID 162650579

About N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162650579) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162650579
• Molecular Formula: C29H31ClN6O3S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1S(=O)CCN(C)C
• InChI: InChI=1S/C29H31ClN6O3S/c1-5-27(37)32-23-14-22(25(39-4)15-26(23)40(38)13-12-35(2)3)33-29-31-16-21(30)28(34-29)20-17-36(18-10-11-18)24-9-7-6-8-19(20)24/h5-9,14-18H,1,10-13H2,2-4H3,(H,32,37)(H,31,33,34)
• InChIKey: ZJUBPUJBZYHGOD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	5.63
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-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide (CID 162650579) is N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1S(=O)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZJUBPUJBZYHGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c1-5-27(37)32-23-14-22(25(39-4)15-26(23)40(38)13-12-35(2)3)33-29-31-16-21(30)28(34-29)20-17-36(18-10-11-18)24-9-7-6-8-19(20)24/h5-9,14-18H,1,10-13H2,2-4H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 579.13 g/mol, XLogP of 5.63, 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-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162650579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).