4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid

C17H14ClN5O2 — CID 150720478

IUPAC4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C17H14ClN5O2/c18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22)/i1D,2D,3D,4D
InChIKeyJPTHYLSHSZDARK-RHQRLBAQSA-N
MW359.81 g/mol
LogP3.77
Rot. Bonds5

About 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid

4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid (PubChem CID 150720478) has the molecular formula C17H14ClN5O2 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid
PubChem CID150720478
Molecular FormulaC17H14ClN5O2
Molecular Weight359.81 g/mol
Exact Mass359.11
IUPAC Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C17H14ClN5O2/c18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22)/i1D,2D,3D,4D
InChIKeyJPTHYLSHSZDARK-RHQRLBAQSA-N
XLogP3.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid (CID 150720478) is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid?
The InChIKey is JPTHYLSHSZDARK-RHQRLBAQSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22)/i1D,2D,3D,4D.
What are the key properties of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid?
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid has a molecular weight of 359.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 150720478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).