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

C34H37N5O4 — CID 145001741

IUPACethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C32H31N5O4.C2H6/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;1-2/h4-13,18-20H,14-17H2,1-3H3,(H,38,39);1-2H3
InChIKeyVMWUQPXHTRKQLY-UHFFFAOYSA-N
MW579.70 g/mol
LogP7.00
Rot. Bonds4

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

ethane;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 145001741) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID145001741
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Nameethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C32H31N5O4.C2H6/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;1-2/h4-13,18-20H,14-17H2,1-3H3,(H,38,39);1-2H3
InChIKeyVMWUQPXHTRKQLY-UHFFFAOYSA-N
XLogP7.00
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;5-[6-[4-[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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Related Compounds

ethane;5-[6-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001732
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 159256004
N,N-dimethyl-5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 118664711
tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
CID 118670131
tert-butyl (4R)-5-[4-[3-(4-carbamoylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
CID 118670234
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 171471468

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 145001741) is ethane;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 ethane;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 ethane;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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.
What is the InChIKey of ethane;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 VMWUQPXHTRKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4.C2H6/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;1-2/h4-13,18-20H,14-17H2,1-3H3,(H,38,39);1-2H3.
What are the key properties of ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
ethane;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 579.70 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145001741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).