tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C29H39N9O3 — CID 177363194

About tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177363194) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177363194
• Molecular Formula: C29H39N9O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.32
• IUPAC Name: tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4cnn(CC5CCNCC5)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C29H39N9O3/c1-19-24(15-31-26-25(19)38(11-12-40-26)28(39)41-29(2,3)4)36-10-7-21-13-32-27(35-23(21)18-36)34-22-14-33-37(17-22)16-20-5-8-30-9-6-20/h13-15,17,20,30H,5-12,16,18H2,1-4H3,(H,32,34,35)
• InChIKey: KBHDFCJXTPZJBZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177363194) is tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4cnn(CC5CCNCC5)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is KBHDFCJXTPZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O3/c1-19-24(15-31-26-25(19)38(11-12-40-26)28(39)41-29(2,3)4)36-10-7-21-13-32-27(35-23(21)18-36)34-22-14-33-37(17-22)16-20-5-8-30-9-6-20/h13-15,17,20,30H,5-12,16,18H2,1-4H3,(H,32,34,35).

What are the key properties of tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177363194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).