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

C18H19ClN4O — CID 166635985

IUPAC1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIInChI=1S/C18H19ClN4O/c1-18(24)5-7-23(8-6-18)17-15-14(10-20-16(15)21-11-22-17)12-3-2-4-13(19)9-12/h2-4,9-11,24H,5-8H2,1H3,(H,20,21,22)
InChIKeyRQJDPSBBHHYXOK-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.63
Rot. Bonds2

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

1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 166635985) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
PubChem CID166635985
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIInChI=1S/C18H19ClN4O/c1-18(24)5-7-23(8-6-18)17-15-14(10-20-16(15)21-11-22-17)12-3-2-4-13(19)9-12/h2-4,9-11,24H,5-8H2,1H3,(H,20,21,22)
InChIKeyRQJDPSBBHHYXOK-UHFFFAOYSA-N
XLogP3.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 166635985) is 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is RQJDPSBBHHYXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-18(24)5-7-23(8-6-18)17-15-14(10-20-16(15)21-11-22-17)12-3-2-4-13(19)9-12/h2-4,9-11,24H,5-8H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 342.83 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 166635985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).