4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C26H26BrN5O4 — CID 70217391

IUPAC4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1CO
InChIInChI=1S/C26H26BrN5O4/c1-36-21-9-7-16(10-18(21)13-33)20-8-6-17(11-29-20)19-12-30-32-24(28)22(27)23(31-25(19)32)14-2-4-15(5-3-14)26(34)35/h6-12,14-15,33H,2-5,13,28H2,1H3,(H,34,35)
InChIKeyVSVOOMURUHBFSL-UHFFFAOYSA-N
MW552.43 g/mol
LogP4.66
Rot. Bonds6

About 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70217391) has the molecular formula C26H26BrN5O4 and a molecular weight of 552.43 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70217391
Molecular FormulaC26H26BrN5O4
Molecular Weight552.43 g/mol
Exact Mass551.12
IUPAC Name4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1CO
InChIInChI=1S/C26H26BrN5O4/c1-36-21-9-7-16(10-18(21)13-33)20-8-6-17(11-29-20)19-12-30-32-24(28)22(27)23(31-25(19)32)14-2-4-15(5-3-14)26(34)35/h6-12,14-15,33H,2-5,13,28H2,1H3,(H,34,35)
InChIKeyVSVOOMURUHBFSL-UHFFFAOYSA-N
XLogP4.66
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70217391) is 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1CO.
What is the InChIKey of 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VSVOOMURUHBFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O4/c1-36-21-9-7-16(10-18(21)13-33)20-8-6-17(11-29-20)19-12-30-32-24(28)22(27)23(31-25(19)32)14-2-4-15(5-3-14)26(34)35/h6-12,14-15,33H,2-5,13,28H2,1H3,(H,34,35).
What are the key properties of 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 552.43 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70217391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).