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

C34H35N5O4 — CID 118664611

IUPAC4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C34H35N5O4/c1-21-18-37(33(42)43-34(3,4)5)19-22(2)39(21)25-12-10-23(11-13-25)24-16-35-31-30(17-36-38(31)20-24)28-14-15-29(32(40)41)27-9-7-6-8-26(27)28/h6-17,20-22H,18-19H2,1-5H3,(H,40,41)/t21-,22+
InChIKeyMMXVFOCILKIFQI-SZPZYZBQSA-N
MW577.69 g/mol
LogP6.75
Rot. Bonds4

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

4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 118664611) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID118664611
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C34H35N5O4/c1-21-18-37(33(42)43-34(3,4)5)19-22(2)39(21)25-12-10-23(11-13-25)24-16-35-31-30(17-36-38(31)20-24)28-14-15-29(32(40)41)27-9-7-6-8-26(27)28/h6-17,20-22H,18-19H2,1-5H3,(H,40,41)/t21-,22+
InChIKeyMMXVFOCILKIFQI-SZPZYZBQSA-N
XLogP6.75
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 118664611) is 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(C(=O)O)c5ccccc45)cnn3c2)cc1.
What is the InChIKey of 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is MMXVFOCILKIFQI-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-21-18-37(33(42)43-34(3,4)5)19-22(2)39(21)25-12-10-23(11-13-25)24-16-35-31-30(17-36-38(31)20-24)28-14-15-29(32(40)41)27-9-7-6-8-26(27)28/h6-17,20-22H,18-19H2,1-5H3,(H,40,41)/t21-,22+.
What are the key properties of 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 577.69 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 118664611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).