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

C24H32ClN9O4 — CID 155114734

IUPACtert-butyl N-[3-[[(2R)-1-[(7-amino-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESC[C@H](COCc1cc(N)c2c(c1)N(C)NN2)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C24H32ClN9O4/c1-13(11-37-12-14-7-16(26)20-17(8-14)33(6)31-30-20)28-22(35)15-10-27-34-19(9-18(25)29-21(15)34)32(5)23(36)38-24(2,3)4/h7-10,13,30-31H,11-12,26H2,1-6H3,(H,28,35)/t13-/m1/s1
InChIKeyNBMZUKKNLPBHDE-CYBMUJFWSA-N
MW546.03 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[3-[[(2R)-1-[(7-amino-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155114734) has the molecular formula C24H32ClN9O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(7-amino-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID155114734
Molecular FormulaC24H32ClN9O4
Molecular Weight546.03 g/mol
Exact Mass545.23
IUPAC Nametert-butyl N-[3-[[(2R)-1-[(7-amino-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESC[C@H](COCc1cc(N)c2c(c1)N(C)NN2)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C24H32ClN9O4/c1-13(11-37-12-14-7-16(26)20-17(8-14)33(6)31-30-20)28-22(35)15-10-27-34-19(9-18(25)29-21(15)34)32(5)23(36)38-24(2,3)4/h7-10,13,30-31H,11-12,26H2,1-6H3,(H,28,35)/t13-/m1/s1
InChIKeyNBMZUKKNLPBHDE-CYBMUJFWSA-N
XLogP2.95
TPSA151.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155114734) is tert-butyl N-[3-[[(2R)-1-[(7-amino-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-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)N(C)NN2)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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is NBMZUKKNLPBHDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H32ClN9O4/c1-13(11-37-12-14-7-16(26)20-17(8-14)33(6)31-30-20)28-22(35)15-10-27-34-19(9-18(25)29-21(15)34)32(5)23(36)38-24(2,3)4/h7-10,13,30-31H,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-3-methyl-1,2-dihydrobenzotriazol-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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 546.03 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 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-3-methyl-1,2-dihydrobenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155114734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).