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

C32H31N5O4 — CID 118664708

IUPAC5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)41-31(40)36-16-14-35(15-17-36)23-12-10-21(11-13-23)22-18-33-29-28(19-34-37(29)20-22)26-8-4-7-25-24(26)6-5-9-27(25)30(38)39/h4-13,18-20H,14-17H2,1-3H3,(H,38,39)
InChIKeyREFDEJAOVBYQSB-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.97
Rot. Bonds4

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

5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 118664708) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID118664708
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)41-31(40)36-16-14-35(15-17-36)23-12-10-21(11-13-23)22-18-33-29-28(19-34-37(29)20-22)26-8-4-7-25-24(26)6-5-9-27(25)30(38)39/h4-13,18-20H,14-17H2,1-3H3,(H,38,39)
InChIKeyREFDEJAOVBYQSB-UHFFFAOYSA-N
XLogP5.97
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[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 5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 118664708) is 5-[6-[4-[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 5-[6-[4-[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 5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.
What is the InChIKey of 5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is REFDEJAOVBYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-32(2,3)41-31(40)36-16-14-35(15-17-36)23-12-10-21(11-13-23)22-18-33-29-28(19-34-37(29)20-22)26-8-4-7-25-24(26)6-5-9-27(25)30(38)39/h4-13,18-20H,14-17H2,1-3H3,(H,38,39).
What are the key properties of 5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
5-[6-[4-[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 549.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[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 118664708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).