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

C25H30ClN7O5 — CID 155114763

IUPACtert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1nc2cc(COC[C@@H](C)NC(=O)c3cnn4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc34)cc(N)c2o1
InChIInChI=1S/C25H30ClN7O5/c1-13(11-36-12-15-7-17(27)21-18(8-15)30-14(2)37-21)29-23(34)16-10-28-33-20(9-19(26)31-22(16)33)32(6)24(35)38-25(3,4)5/h7-10,13H,11-12,27H2,1-6H3,(H,29,34)/t13-/m1/s1
InChIKeyGAHNIKQFXFIIQQ-CYBMUJFWSA-N
MW544.01 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-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-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155114763) has the molecular formula C25H30ClN7O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID155114763
Molecular FormulaC25H30ClN7O5
Molecular Weight544.01 g/mol
Exact Mass543.20
IUPAC Nametert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1nc2cc(COC[C@@H](C)NC(=O)c3cnn4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc34)cc(N)c2o1
InChIInChI=1S/C25H30ClN7O5/c1-13(11-36-12-15-7-17(27)21-18(8-15)30-14(2)37-21)29-23(34)16-10-28-33-20(9-19(26)31-22(16)33)32(6)24(35)38-25(3,4)5/h7-10,13H,11-12,27H2,1-6H3,(H,29,34)/t13-/m1/s1
InChIKeyGAHNIKQFXFIIQQ-CYBMUJFWSA-N
XLogP4.12
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-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-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155114763) is tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-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-2-methyl-1,3-benzoxazol-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-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is Cc1nc2cc(COC[C@@H](C)NC(=O)c3cnn4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc34)cc(N)c2o1.
What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is GAHNIKQFXFIIQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H30ClN7O5/c1-13(11-36-12-15-7-17(27)21-18(8-15)30-14(2)37-21)29-23(34)16-10-28-33-20(9-19(26)31-22(16)33)32(6)24(35)38-25(3,4)5/h7-10,13H,11-12,27H2,1-6H3,(H,29,34)/t13-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-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-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 544.01 g/mol, XLogP of 4.12, 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-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155114763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).