1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

C28H29N9O4 — CID 171065277

About 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 171065277) has the molecular formula C28H29N9O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 171065277
• Molecular Formula: C28H29N9O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-n1nc(C(=O)NC[C@@H]3CN(C)CCO3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2
• InChI: InChI=1S/C28H29N9O4/c1-35-7-9-40-17(16-35)13-32-28(38)26-19-14-31-20(18-15-33-36-6-3-4-30-27(18)36)10-22(19)37(34-26)23-12-24-21(11-25(23)39-2)29-5-8-41-24/h3-4,6,10-12,14-15,17,29H,5,7-9,13,16H2,1-2H3,(H,32,38)/t17-/m1/s1
• InChIKey: JIMYFPAGZGETDN-QGZVFWFLSA-N
• XLogP: 2.00
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (CID 171065277) is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is COc1cc2c(cc1-n1nc(C(=O)NC[C@@H]3CN(C)CCO3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2.

What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is JIMYFPAGZGETDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29N9O4/c1-35-7-9-40-17(16-35)13-32-28(38)26-19-14-31-20(18-15-33-36-6-3-4-30-27(18)36)10-22(19)37(34-26)23-12-24-21(11-25(23)39-2)29-5-8-41-24/h3-4,6,10-12,14-15,17,29H,5,7-9,13,16H2,1-2H3,(H,32,38)/t17-/m1/s1.

What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171065277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).