tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine

C48H56N16O3 — CID 157376700

About tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine

tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine (PubChem CID 157376700) has the molecular formula C48H56N16O3 and a molecular weight of 905.08 g/mol. Its IUPAC name is tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine
• PubChem CID: 157376700
• Molecular Formula: C48H56N16O3
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.47
• IUPAC Name: tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine
• SMILES: Cc1ccc2[nH]ncc2c1Nc1nccc2c(N3CCNCC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Nc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
• InChI: InChI=1S/C29H36N8O3.C19H20N8/c1-19-8-9-22-21(17-33-37(22)23-7-5-6-16-39-23)24(19)34-26-25-20(10-11-30-26)27(32-18-31-25)35-12-14-36(15-13-35)28(38)40-29(2,3)4;1-12-2-3-15-14(10-24-26-15)16(12)25-18-17-13(4-5-21-18)19(23-11-22-17)27-8-6-20-7-9-27/h8-11,17-18,23H,5-7,12-16H2,1-4H3,(H,30,34);2-5,10-11,20H,6-9H2,1H3,(H,21,25)(H,24,26)
• InChIKey: BKKFHLYPOLXCSU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 205.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine?

The IUPAC name of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine (CID 157376700) is tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine.

What is the SMILES notation for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine?

The canonical SMILES for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine is Cc1ccc2[nH]ncc2c1Nc1nccc2c(N3CCNCC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Nc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.

What is the InChIKey of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine?

The InChIKey is BKKFHLYPOLXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3.C19H20N8/c1-19-8-9-22-21(17-33-37(22)23-7-5-6-16-39-23)24(19)34-26-25-20(10-11-30-26)27(32-18-31-25)35-12-14-36(15-13-35)28(38)40-29(2,3)4;1-12-2-3-15-14(10-24-26-15)16(12)25-18-17-13(4-5-21-18)19(23-11-22-17)27-8-6-20-7-9-27/h8-11,17-18,23H,5-7,12-16H2,1-4H3,(H,30,34);2-5,10-11,20H,6-9H2,1H3,(H,21,25)(H,24,26).

What are the key properties of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine?

tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 905.08 g/mol, XLogP of 7.55, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;N-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 157376700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).