5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

C30H28N4O2 — CID 130214233

IUPAC5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-6-3-7-20(2)34(19)23-14-12-21(13-15-23)22-16-31-29-28(17-32-33(29)18-22)26-10-4-9-25-24(26)8-5-11-27(25)30(35)36/h4-5,8-20H,3,6-7H2,1-2H3,(H,35,36)/t19-,20+
InChIKeyWYXXMUVLAIIMAJ-BGYRXZFFSA-N
MW476.58 g/mol
LogP6.68
Rot. Bonds4

About 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 130214233) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID130214233
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-6-3-7-20(2)34(19)23-14-12-21(13-15-23)22-16-31-29-28(17-32-33(29)18-22)26-10-4-9-25-24(26)8-5-11-27(25)30(35)36/h4-5,8-20H,3,6-7H2,1-2H3,(H,35,36)/t19-,20+
InChIKeyWYXXMUVLAIIMAJ-BGYRXZFFSA-N
XLogP6.68
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 130214233) is 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1.
What is the InChIKey of 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is WYXXMUVLAIIMAJ-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-19-6-3-7-20(2)34(19)23-14-12-21(13-15-23)22-16-31-29-28(17-32-33(29)18-22)26-10-4-9-25-24(26)8-5-11-27(25)30(35)36/h4-5,8-20H,3,6-7H2,1-2H3,(H,35,36)/t19-,20+.
What are the key properties of 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 130214233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).