(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide

C27H31N7O2S — CID 156595827

About (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide (PubChem CID 156595827) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
• PubChem CID: 156595827
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\S)cc1Nc1nccc(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C27H31N7O2S/c1-33(2)12-13-34(3)24-16-25(36-4)23(15-22(24)30-26(35)10-14-37)32-27-28-11-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h5-11,14-17,29,37H,12-13H2,1-4H3,(H,30,35)(H,28,31,32)/b14-10-
• InChIKey: GTBSJCQKZVBGKO-UVTDQMKNSA-N
• XLogP: 4.76
• TPSA: 98.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide?

The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide (CID 156595827) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide?

The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\S)cc1Nc1nccc(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide?

The InChIKey is GTBSJCQKZVBGKO-UVTDQMKNSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-33(2)12-13-34(3)24-16-25(36-4)23(15-22(24)30-26(35)10-14-37)32-27-28-11-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h5-11,14-17,29,37H,12-13H2,1-4H3,(H,30,35)(H,28,31,32)/b14-10-.

What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide?

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide has a molecular weight of 517.66 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide is sourced from PubChem (CID 156595827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).