3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

C19H20N4O2 — CID 72706340

IUPAC3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C(=O)O)c4)c23)C1
InChIInChI=1S/C19H20N4O2/c1-12-4-3-7-23(10-12)18-16-15(9-20-17(16)21-11-22-18)13-5-2-6-14(8-13)19(24)25/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,24,25)(H,20,21,22)/t12-/m0/s1
InChIKeyWAKBGPGJEVOMFS-LBPRGKRZSA-N
MW336.39 g/mol
LogP3.56
Rot. Bonds3

About 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (PubChem CID 72706340) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
PubChem CID72706340
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C(=O)O)c4)c23)C1
InChIInChI=1S/C19H20N4O2/c1-12-4-3-7-23(10-12)18-16-15(9-20-17(16)21-11-22-18)13-5-2-6-14(8-13)19(24)25/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,24,25)(H,20,21,22)/t12-/m0/s1
InChIKeyWAKBGPGJEVOMFS-LBPRGKRZSA-N
XLogP3.56
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (CID 72706340) is 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C(=O)O)c4)c23)C1.
What is the InChIKey of 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is WAKBGPGJEVOMFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-4-3-7-23(10-12)18-16-15(9-20-17(16)21-11-22-18)13-5-2-6-14(8-13)19(24)25/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,24,25)(H,20,21,22)/t12-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 72706340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).