2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C27H34N8O2 — CID 90095162

About 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 90095162) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
• PubChem CID: 90095162
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N(C)CCN(C)C)n2)c1
• InChI: InChI=1S/C27H34N8O2/c1-18(2)29-26(36)17-37-22-8-6-7-19(14-22)27-31-24(15-25(32-27)35(5)12-11-34(3)4)30-21-9-10-23-20(13-21)16-28-33-23/h6-10,13-16,18H,11-12,17H2,1-5H3,(H,28,33)(H,29,36)(H,30,31,32)
• InChIKey: GDRVHYGJEQYJBI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 90095162) is 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N(C)CCN(C)C)n2)c1.

What is the InChIKey of 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The InChIKey is GDRVHYGJEQYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18(2)29-26(36)17-37-22-8-6-7-19(14-22)27-31-24(15-25(32-27)35(5)12-11-34(3)4)30-21-9-10-23-20(13-21)16-28-33-23/h6-10,13-16,18H,11-12,17H2,1-5H3,(H,28,33)(H,29,36)(H,30,31,32).

What are the key properties of 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 502.62 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 90095162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).