N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide

C27H35ClN8O2 — CID 142342853

About N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide

N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide (PubChem CID 142342853) has the molecular formula C27H35ClN8O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide
• PubChem CID: 142342853
• Molecular Formula: C27H35ClN8O2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide
• SMILES: CNCC(=O)Nc1cc(Nc2ncc(Cl)c(C3CNc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H35ClN8O2/c1-29-16-25(37)32-21-12-22(24(38-5)13-23(21)36(4)11-10-35(2)3)33-27-31-15-19(28)26(34-27)18-14-30-20-9-7-6-8-17(18)20/h6-9,12-13,15,18,29-30H,10-11,14,16H2,1-5H3,(H,32,37)(H,31,33,34)
• InChIKey: SWKJDZBTHDWIFO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 106.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide (CID 142342853) is N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide.

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

The canonical SMILES for N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1cc(Nc2ncc(Cl)c(C3CNc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is SWKJDZBTHDWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O2/c1-29-16-25(37)32-21-12-22(24(38-5)13-23(21)36(4)11-10-35(2)3)33-27-31-15-19(28)26(34-27)18-14-30-20-9-7-6-8-17(18)20/h6-9,12-13,15,18,29-30H,10-11,14,16H2,1-5H3,(H,32,37)(H,31,33,34).

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

N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide has a molecular weight of 539.08 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 142342853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).