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

C24H30ClFN6O5 — CID 155114828

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

tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155114828) has the molecular formula C24H30ClFN6O5 and a molecular weight of 536.99 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)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-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 155114828
• Molecular Formula: C24H30ClFN6O5
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.20
• IUPAC Name: tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: COc1c(N)cc(COC[C@@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1F
• InChI: InChI=1S/C24H30ClFN6O5/c1-13(11-36-12-14-7-16(26)20(35-6)17(27)8-14)29-22(33)15-10-28-32-19(9-18(25)30-21(15)32)31(5)23(34)37-24(2,3)4/h7-10,13H,11-12,27H2,1-6H3,(H,29,33)/t13-/m1/s1
• InChIKey: FEYOTOJVTKNIJJ-CYBMUJFWSA-N
• XLogP: 3.82
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3-amino-5-fluoro-4-methoxyphenyl)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-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155114828) is tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)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-[(3-amino-5-fluoro-4-methoxyphenyl)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-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COc1c(N)cc(COC[C@@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1F.

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

The InChIKey is FEYOTOJVTKNIJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H30ClFN6O5/c1-13(11-36-12-14-7-16(26)20(35-6)17(27)8-14)29-22(33)15-10-28-32-19(9-18(25)30-21(15)32)31(5)23(34)37-24(2,3)4/h7-10,13H,11-12,27H2,1-6H3,(H,29,33)/t13-/m1/s1.

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

tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 536.99 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2R)-1-[(3-amino-5-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155114828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).