1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C27H28N6O2 — CID 151384594

IUPAC1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(-c2cnn(C)c2Nc2cncc(C(C)C)n2)nc1
InChIInChI=1S/C27H28N6O2/c1-16(2)23-14-28-15-24(31-23)32-25-21(13-30-33(25)4)22-8-5-18(12-29-22)20-7-6-19(11-17(20)3)27(9-10-27)26(34)35/h5-8,11-16H,9-10H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyOTDDJDZGEPULTG-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.23
Rot. Bonds7

About 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 151384594) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID151384594
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(-c2cnn(C)c2Nc2cncc(C(C)C)n2)nc1
InChIInChI=1S/C27H28N6O2/c1-16(2)23-14-28-15-24(31-23)32-25-21(13-30-33(25)4)22-8-5-18(12-29-22)20-7-6-19(11-17(20)3)27(9-10-27)26(34)35/h5-8,11-16H,9-10H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyOTDDJDZGEPULTG-UHFFFAOYSA-N
XLogP5.23
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 151384594) is 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(-c2cnn(C)c2Nc2cncc(C(C)C)n2)nc1.
What is the InChIKey of 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OTDDJDZGEPULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-16(2)23-14-28-15-24(31-23)32-25-21(13-30-33(25)4)22-8-5-18(12-29-22)20-7-6-19(11-17(20)3)27(9-10-27)26(34)35/h5-8,11-16H,9-10H2,1-4H3,(H,31,32)(H,34,35).
What are the key properties of 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).