2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C30H33N5O2 — CID 91217824

IUPAC2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCC=Cc1cc(-c2cnn3c(N)c(-c4ccncc4)c(C4CCC(CC(=O)O)CC4)nc23)cc(C)c1C
InChIInChI=1S/C30H33N5O2/c1-4-5-23-16-24(14-18(2)19(23)3)25-17-33-35-29(31)27(21-10-12-32-13-11-21)28(34-30(25)35)22-8-6-20(7-9-22)15-26(36)37/h4-5,10-14,16-17,20,22H,6-9,15,31H2,1-3H3,(H,36,37)
InChIKeySSYYOBQAIMPKPL-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.44
Rot. Bonds6

About 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 91217824) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID91217824
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCC=Cc1cc(-c2cnn3c(N)c(-c4ccncc4)c(C4CCC(CC(=O)O)CC4)nc23)cc(C)c1C
InChIInChI=1S/C30H33N5O2/c1-4-5-23-16-24(14-18(2)19(23)3)25-17-33-35-29(31)27(21-10-12-32-13-11-21)28(34-30(25)35)22-8-6-20(7-9-22)15-26(36)37/h4-5,10-14,16-17,20,22H,6-9,15,31H2,1-3H3,(H,36,37)
InChIKeySSYYOBQAIMPKPL-UHFFFAOYSA-N
XLogP6.44
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

Tert-butyl 2-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetate
CID 124088876
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
US10030027, Example 22A
CID 129242619
US10030027, Example 118A
CID 129242631
US10030027, Example 114A
CID 129242650
US10030027, Example 23B
CID 129242684
US10030027, Example 17AB
CID 129242745
US10030027, Example 116A
CID 129242834
US10030027, Example 11B
CID 129242960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 91217824) is 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is CC=Cc1cc(-c2cnn3c(N)c(-c4ccncc4)c(C4CCC(CC(=O)O)CC4)nc23)cc(C)c1C.
What is the InChIKey of 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is SSYYOBQAIMPKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-4-5-23-16-24(14-18(2)19(23)3)25-17-33-35-29(31)27(21-10-12-32-13-11-21)28(34-30(25)35)22-8-6-20(7-9-22)15-26(36)37/h4-5,10-14,16-17,20,22H,6-9,15,31H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 495.63 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-3-(3,4-dimethyl-5-prop-1-enylphenyl)-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 91217824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).