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

C24H30ClN9O4 — CID 155114821

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

tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155114821) has the molecular formula C24H30ClN9O4 and a molecular weight of 544.02 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-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-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 155114821
• Molecular Formula: C24H30ClN9O4
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.21
• IUPAC Name: tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: C[C@H](COCc1cc(N)c2c(c1)nnn2C)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
• InChI: InChI=1S/C24H30ClN9O4/c1-13(11-37-12-14-7-16(26)20-17(8-14)30-31-33(20)6)28-22(35)15-10-27-34-19(9-18(25)29-21(15)34)32(5)23(36)38-24(2,3)4/h7-10,13H,11-12,26H2,1-6H3,(H,28,35)/t13-/m1/s1
• InChIKey: FZPMPDXLRWFPIW-CYBMUJFWSA-N
• XLogP: 2.95
• TPSA: 154.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(7-amino-1-methylbenzotriazol-5-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-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155114821) is tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-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-[(7-amino-1-methylbenzotriazol-5-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-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is C[C@H](COCc1cc(N)c2c(c1)nnn2C)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-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is FZPMPDXLRWFPIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H30ClN9O4/c1-13(11-37-12-14-7-16(26)20-17(8-14)30-31-33(20)6)28-22(35)15-10-27-34-19(9-18(25)29-21(15)34)32(5)23(36)38-24(2,3)4/h7-10,13H,11-12,26H2,1-6H3,(H,28,35)/t13-/m1/s1.

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

tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 544.02 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155114821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).