methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate

C30H32N4O4 — CID 15958094

IUPACmethyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C30H32N4O4/c1-37-28(36)17-16-27(35)33-26-19-32-34-29(23-10-6-3-7-11-23)25(18-31-30(26)34)22-12-14-24(15-13-22)38-20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,18-19,23H,3,6-7,10-11,16-17,20H2,1H3,(H,33,35)
InChIKeyIPUDSRCWAJSJHN-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.91
Rot. Bonds9

About methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate

methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate (PubChem CID 15958094) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate
PubChem CID15958094
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Namemethyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C30H32N4O4/c1-37-28(36)17-16-27(35)33-26-19-32-34-29(23-10-6-3-7-11-23)25(18-31-30(26)34)22-12-14-24(15-13-22)38-20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,18-19,23H,3,6-7,10-11,16-17,20H2,1H3,(H,33,35)
InChIKeyIPUDSRCWAJSJHN-UHFFFAOYSA-N
XLogP5.91
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate (CID 15958094) is methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12.
What is the InChIKey of methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate?
The InChIKey is IPUDSRCWAJSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-37-28(36)17-16-27(35)33-26-19-32-34-29(23-10-6-3-7-11-23)25(18-31-30(26)34)22-12-14-24(15-13-22)38-20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,18-19,23H,3,6-7,10-11,16-17,20H2,1H3,(H,33,35).
What are the key properties of methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate?
methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate has a molecular weight of 512.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 15958094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).