tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C25H31ClN8O4 — CID 155114597

About tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155114597) has the molecular formula C25H31ClN8O4 and a molecular weight of 543.03 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 155114597
• Molecular Formula: C25H31ClN8O4
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.22
• IUPAC Name: tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: C[C@H](COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
• InChI: InChI=1S/C25H31ClN8O4/c1-14(12-37-13-15-7-18(27)16-10-28-33(6)19(16)8-15)30-23(35)17-11-29-34-21(9-20(26)31-22(17)34)32(5)24(36)38-25(2,3)4/h7-11,14H,12-13,27H2,1-6H3,(H,30,35)/t14-/m1/s1
• InChIKey: DWBPWXCCUGMCKE-CQSZACIVSA-N
• XLogP: 3.56
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155114597) is tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is C[C@H](COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.

What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is DWBPWXCCUGMCKE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H31ClN8O4/c1-14(12-37-13-15-7-18(27)16-10-28-33(6)19(16)8-15)30-23(35)17-11-29-34-21(9-20(26)31-22(17)34)32(5)24(36)38-25(2,3)4/h7-11,14H,12-13,27H2,1-6H3,(H,30,35)/t14-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 543.03 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2R)-1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155114597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).