tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C29H31N7O4 — CID 169231159

About tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 169231159) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 169231159
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H31N7O4/c1-29(2,3)40-28(38)36-20-11-17(20)12-21(36)27(37)33-26-22(39-5)13-19-25(32-26)24(31-15-30-19)18-14-35(4)34-23(18)16-9-7-6-8-10-16/h6-10,13-15,17,20-21H,11-12H2,1-5H3,(H,32,33,37)/t17-,20-,21+/m1/s1
• InChIKey: FONNFIWBBDGEHU-UIFIKXQLSA-N
• XLogP: 4.44
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 169231159) is tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is FONNFIWBBDGEHU-UIFIKXQLSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-29(2,3)40-28(38)36-20-11-17(20)12-21(36)27(37)33-26-22(39-5)13-19-25(32-26)24(31-15-30-19)18-14-35(4)34-23(18)16-9-7-6-8-10-16/h6-10,13-15,17,20-21H,11-12H2,1-5H3,(H,32,33,37)/t17-,20-,21+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 169231159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).