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

C18H20N4O — CID 72706400

IUPAC4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4ccc(O)cc4)c23)C1
InChIInChI=1S/C18H20N4O/c1-12-3-2-8-22(10-12)18-16-15(9-19-17(16)20-11-21-18)13-4-6-14(23)7-5-13/h4-7,9,11-12,23H,2-3,8,10H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyMOSVQOBFLZHZNS-LBPRGKRZSA-N
MW308.38 g/mol
LogP3.57
Rot. Bonds2

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

4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 72706400) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
PubChem CID72706400
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4ccc(O)cc4)c23)C1
InChIInChI=1S/C18H20N4O/c1-12-3-2-8-22(10-12)18-16-15(9-19-17(16)20-11-21-18)13-4-6-14(23)7-5-13/h4-7,9,11-12,23H,2-3,8,10H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyMOSVQOBFLZHZNS-LBPRGKRZSA-N
XLogP3.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 72706400) is 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is C[C@H]1CCCN(c2ncnc3[nH]cc(-c4ccc(O)cc4)c23)C1.
What is the InChIKey of 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The InChIKey is MOSVQOBFLZHZNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-3-2-8-22(10-12)18-16-15(9-19-17(16)20-11-21-18)13-4-6-14(23)7-5-13/h4-7,9,11-12,23H,2-3,8,10H2,1H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 308.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 72706400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).