4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H19N7O2 — CID 69275552

IUPAC4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc3c(Nc4cccc(-c5cn[nH]c5)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C21H19N7O2/c29-21(30)28-6-4-13(5-7-28)18-9-17-19(22-12-23-20(17)27-18)26-16-3-1-2-14(8-16)15-10-24-25-11-15/h1-4,8-12H,5-7H2,(H,24,25)(H,29,30)(H2,22,23,26,27)
InChIKeyCTZNKYMGOGJSRD-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.86
Rot. Bonds4

About 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 69275552) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID69275552
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc3c(Nc4cccc(-c5cn[nH]c5)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C21H19N7O2/c29-21(30)28-6-4-13(5-7-28)18-9-17-19(22-12-23-20(17)27-18)26-16-3-1-2-14(8-16)15-10-24-25-11-15/h1-4,8-12H,5-7H2,(H,24,25)(H,29,30)(H2,22,23,26,27)
InChIKeyCTZNKYMGOGJSRD-UHFFFAOYSA-N
XLogP3.86
TPSA122.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 69275552) is 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cc3c(Nc4cccc(-c5cn[nH]c5)c4)ncnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is CTZNKYMGOGJSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c29-21(30)28-6-4-13(5-7-28)18-9-17-19(22-12-23-20(17)27-18)26-16-3-1-2-14(8-16)15-10-24-25-11-15/h1-4,8-12H,5-7H2,(H,24,25)(H,29,30)(H2,22,23,26,27).
What are the key properties of 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 69275552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).