tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate

C35H37N5O4 — CID 118664821

IUPACtert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]6C)cc5)cnc34)cccc12
InChIInChI=1S/C35H37N5O4/c1-22-19-38(34(42)44-35(3,4)5)20-23(2)40(22)26-15-13-24(14-16-26)25-17-36-32-31(18-37-39(32)21-25)29-11-7-10-28-27(29)9-8-12-30(28)33(41)43-6/h7-18,21-23H,19-20H2,1-6H3/t22-,23+
InChIKeyGSOXTRFJIWVIDW-ZRZAMGCNSA-N
MW591.71 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 118664821) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID118664821
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Nametert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]6C)cc5)cnc34)cccc12
InChIInChI=1S/C35H37N5O4/c1-22-19-38(34(42)44-35(3,4)5)20-23(2)40(22)26-15-13-24(14-16-26)25-17-36-32-31(18-37-39(32)21-25)29-11-7-10-28-27(29)9-8-12-30(28)33(41)43-6/h7-18,21-23H,19-20H2,1-6H3/t22-,23+
InChIKeyGSOXTRFJIWVIDW-ZRZAMGCNSA-N
XLogP6.84
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate (CID 118664821) is tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate is COC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]6C)cc5)cnc34)cccc12.
What is the InChIKey of tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is GSOXTRFJIWVIDW-ZRZAMGCNSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-22-19-38(34(42)44-35(3,4)5)20-23(2)40(22)26-15-13-24(14-16-26)25-17-36-32-31(18-37-39(32)21-25)29-11-7-10-28-27(29)9-8-12-30(28)33(41)43-6/h7-18,21-23H,19-20H2,1-6H3/t22-,23+.
What are the key properties of tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 118664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).