tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate

C32H34N6O2 — CID 118875955

IUPACtert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIInChI=1S/C32H34N6O2/c1-21-18-36(31(39)40-32(3,4)5)19-22(2)38(21)25-13-11-23(12-14-25)24-16-34-30-28(17-35-37(30)20-24)26-8-6-10-29-27(26)9-7-15-33-29/h6-17,20-22H,18-19H2,1-5H3/t21-,22+
InChIKeyCELPDHZENKCSNO-SZPZYZBQSA-N
MW534.66 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate (PubChem CID 118875955) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
PubChem CID118875955
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Nametert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIInChI=1S/C32H34N6O2/c1-21-18-36(31(39)40-32(3,4)5)19-22(2)38(21)25-13-11-23(12-14-25)24-16-34-30-28(17-35-37(30)20-24)26-8-6-10-29-27(26)9-7-15-33-29/h6-17,20-22H,18-19H2,1-5H3/t21-,22+
InChIKeyCELPDHZENKCSNO-SZPZYZBQSA-N
XLogP6.45
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate (CID 118875955) is tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is CELPDHZENKCSNO-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-21-18-36(31(39)40-32(3,4)5)19-22(2)38(21)25-13-11-23(12-14-25)24-16-34-30-28(17-35-37(30)20-24)26-8-6-10-29-27(26)9-7-15-33-29/h6-17,20-22H,18-19H2,1-5H3/t21-,22+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethyl-4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118875955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).