6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C23H22Cl2N6O3 — CID 134451553

IUPAC6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccc(Cl)cc4)c3=O)CC2)cn1
InChIInChI=1S/C23H22Cl2N6O3/c1-28-12-15(11-27-28)21(32)29-8-6-23(34,7-9-29)13-30-14-26-20-18(22(30)33)10-19(25)31(20)17-4-2-16(24)3-5-17/h2-5,10-12,14,34H,6-9,13H2,1H3
InChIKeyIHQFPZKBMCBGLV-UHFFFAOYSA-N
MW501.37 g/mol
LogP2.89
Rot. Bonds4

About 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 134451553) has the molecular formula C23H22Cl2N6O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID134451553
Molecular FormulaC23H22Cl2N6O3
Molecular Weight501.37 g/mol
Exact Mass500.11
IUPAC Name6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccc(Cl)cc4)c3=O)CC2)cn1
InChIInChI=1S/C23H22Cl2N6O3/c1-28-12-15(11-27-28)21(32)29-8-6-23(34,7-9-29)13-30-14-26-20-18(22(30)33)10-19(25)31(20)17-4-2-16(24)3-5-17/h2-5,10-12,14,34H,6-9,13H2,1H3
InChIKeyIHQFPZKBMCBGLV-UHFFFAOYSA-N
XLogP2.89
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 134451553) is 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccc(Cl)cc4)c3=O)CC2)cn1.
What is the InChIKey of 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IHQFPZKBMCBGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3/c1-28-12-15(11-27-28)21(32)29-8-6-23(34,7-9-29)13-30-14-26-20-18(22(30)33)10-19(25)31(20)17-4-2-16(24)3-5-17/h2-5,10-12,14,34H,6-9,13H2,1H3.
What are the key properties of 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 501.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134451553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).