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

C30H28N4O2 — CID 130214230

IUPAC4-[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(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-6-5-7-20(2)34(19)23-12-10-21(11-13-23)22-16-31-29-28(17-32-33(29)18-22)26-14-15-27(30(35)36)25-9-4-3-8-24(25)26/h3-4,8-20H,5-7H2,1-2H3,(H,35,36)/t19-,20+
InChIKeyUDJKZQMZFVTOLZ-BGYRXZFFSA-N
MW476.58 g/mol
LogP6.68
Rot. Bonds4

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

4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 130214230) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID130214230
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name4-[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(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-6-5-7-20(2)34(19)23-12-10-21(11-13-23)22-16-31-29-28(17-32-33(29)18-22)26-14-15-27(30(35)36)25-9-4-3-8-24(25)26/h3-4,8-20H,5-7H2,1-2H3,(H,35,36)/t19-,20+
InChIKeyUDJKZQMZFVTOLZ-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 4-[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 4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 130214230) is 4-[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 4-[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 4-[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(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1.
What is the InChIKey of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is UDJKZQMZFVTOLZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-19-6-5-7-20(2)34(19)23-12-10-21(11-13-23)22-16-31-29-28(17-32-33(29)18-22)26-14-15-27(30(35)36)25-9-4-3-8-24(25)26/h3-4,8-20H,5-7H2,1-2H3,(H,35,36)/t19-,20+.
What are the key properties of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
4-[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 4-[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 130214230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).