6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one

C21H23ClN4O2 — CID 139414919

IUPAC6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)n(-c3ccc(C4CC4)cc3)c2ncn1CC1(O)CCNCC1
InChIInChI=1S/C21H23ClN4O2/c22-18-11-17-19(26(18)16-5-3-15(4-6-16)14-1-2-14)24-13-25(20(17)27)12-21(28)7-9-23-10-8-21/h3-6,11,13-14,23,28H,1-2,7-10,12H2
InChIKeyUMTNSLOPABPSOU-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.83
Rot. Bonds4

About 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139414919) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139414919
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)n(-c3ccc(C4CC4)cc3)c2ncn1CC1(O)CCNCC1
InChIInChI=1S/C21H23ClN4O2/c22-18-11-17-19(26(18)16-5-3-15(4-6-16)14-1-2-14)24-13-25(20(17)27)12-21(28)7-9-23-10-8-21/h3-6,11,13-14,23,28H,1-2,7-10,12H2
InChIKeyUMTNSLOPABPSOU-UHFFFAOYSA-N
XLogP2.83
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 139414919) is 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc(Cl)n(-c3ccc(C4CC4)cc3)c2ncn1CC1(O)CCNCC1.
What is the InChIKey of 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UMTNSLOPABPSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-18-11-17-19(26(18)16-5-3-15(4-6-16)14-1-2-14)24-13-25(20(17)27)12-21(28)7-9-23-10-8-21/h3-6,11,13-14,23,28H,1-2,7-10,12H2.
What are the key properties of 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 398.89 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139414919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).