6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C23H25ClN6O2 — CID 134451349

IUPAC6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(-c4cnn(C)c4)c3)c2=O)CC1
InChIInChI=1S/C23H25ClN6O2/c1-27-8-6-23(32,7-9-27)14-29-15-25-21-19(22(29)31)11-20(24)30(21)18-5-3-4-16(10-18)17-12-26-28(2)13-17/h3-5,10-13,15,32H,6-9,14H2,1-2H3
InChIKeyJGIILHIOVHWPME-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.70
Rot. Bonds4

About 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 134451349) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID134451349
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(-c4cnn(C)c4)c3)c2=O)CC1
InChIInChI=1S/C23H25ClN6O2/c1-27-8-6-23(32,7-9-27)14-29-15-25-21-19(22(29)31)11-20(24)30(21)18-5-3-4-16(10-18)17-12-26-28(2)13-17/h3-5,10-13,15,32H,6-9,14H2,1-2H3
InChIKeyJGIILHIOVHWPME-UHFFFAOYSA-N
XLogP2.70
TPSA81.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 134451349) is 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is CN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(-c4cnn(C)c4)c3)c2=O)CC1.
What is the InChIKey of 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JGIILHIOVHWPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-27-8-6-23(32,7-9-27)14-29-15-25-21-19(22(29)31)11-20(24)30(21)18-5-3-4-16(10-18)17-12-26-28(2)13-17/h3-5,10-13,15,32H,6-9,14H2,1-2H3.
What are the key properties of 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.95 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134451349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).