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

C31H33N7O4 — CID 169231382

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

tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169231382) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 169231382
• Molecular Formula: C31H33N7O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: Cn1cc(-c2ncnc3cc(OC4CC4)c(NC(=O)[C@@]45C[C@@H]4CN(C(=O)OC(C)(C)C)C5)nc23)c(-c2ccccc2)n1
• InChI: InChI=1S/C31H33N7O4/c1-30(2,3)42-29(40)38-14-19-13-31(19,16-38)28(39)35-27-23(41-20-10-11-20)12-22-26(34-27)25(33-17-32-22)21-15-37(4)36-24(21)18-8-6-5-7-9-18/h5-9,12,15,17,19-20H,10-11,13-14,16H2,1-4H3,(H,34,35,39)/t19-,31-/m1/s1
• InChIKey: PBTFTCXSQHUIRG-FZYZMVIOSA-N
• XLogP: 4.83
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 169231382) is tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

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

The canonical SMILES for tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1cc(-c2ncnc3cc(OC4CC4)c(NC(=O)[C@@]45C[C@@H]4CN(C(=O)OC(C)(C)C)C5)nc23)c(-c2ccccc2)n1.

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

The InChIKey is PBTFTCXSQHUIRG-FZYZMVIOSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-30(2,3)42-29(40)38-14-19-13-31(19,16-38)28(39)35-27-23(41-20-10-11-20)12-22-26(34-27)25(33-17-32-22)21-15-37(4)36-24(21)18-8-6-5-7-9-18/h5-9,12,15,17,19-20H,10-11,13-14,16H2,1-4H3,(H,34,35,39)/t19-,31-/m1/s1.

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

tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169231382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).