(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide

C35H37Cl2FN8O3 — CID 142342870

About (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide

(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide (PubChem CID 142342870) has the molecular formula C35H37Cl2FN8O3 and a molecular weight of 707.64 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
• PubChem CID: 142342870
• Molecular Formula: C35H37Cl2FN8O3
• Molecular Weight: 707.64 g/mol
• Exact Mass: 706.23
• IUPAC Name: (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C35H37Cl2FN8O3/c1-45(2)14-15-46(3)29-18-30(49-4)27(43-35-40-20-24(36)31(44-35)23-19-39-25-13-9-8-12-22(23)25)17-26(29)41-33(47)28(42-34(48)32(37)38)16-21-10-6-5-7-11-21/h5-13,17-20,28,32,39H,14-16H2,1-4H3,(H,41,47)(H,42,48)(H,40,43,44)/t28-,32?/m0/s1
• InChIKey: GVLYLIAOHCUAIQ-MLAKCTNMSA-N
• XLogP: 6.23
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide (CID 142342870) is (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide is COc1cc(N(C)CCN(C)C)c(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide?

The InChIKey is GVLYLIAOHCUAIQ-MLAKCTNMSA-N. The full InChI is InChI=1S/C35H37Cl2FN8O3/c1-45(2)14-15-46(3)29-18-30(49-4)27(43-35-40-20-24(36)31(44-35)23-19-39-25-13-9-8-12-22(23)25)17-26(29)41-33(47)28(42-34(48)32(37)38)16-21-10-6-5-7-11-21/h5-13,17-20,28,32,39H,14-16H2,1-4H3,(H,41,47)(H,42,48)(H,40,43,44)/t28-,32?/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide?

(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide has a molecular weight of 707.64 g/mol, XLogP of 6.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide is sourced from PubChem (CID 142342870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).