1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

C24H22ClN5O — CID 44616280

IUPAC1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1
InChIInChI=1S/C24H22ClN5O/c25-19-8-4-5-9-20(19)30-14-18(16-6-2-1-3-7-16)21-23(27-15-28-24(21)30)29-12-10-17(11-13-29)22(26)31/h1-9,14-15,17H,10-13H2,(H2,26,31)
InChIKeyZOEQUAWKMXEXHL-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.44
Rot. Bonds4

About 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 44616280) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID44616280
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1
InChIInChI=1S/C24H22ClN5O/c25-19-8-4-5-9-20(19)30-14-18(16-6-2-1-3-7-16)21-23(27-15-28-24(21)30)29-12-10-17(11-13-29)22(26)31/h1-9,14-15,17H,10-13H2,(H2,26,31)
InChIKeyZOEQUAWKMXEXHL-UHFFFAOYSA-N
XLogP4.44
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 44616280) is 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ZOEQUAWKMXEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-19-8-4-5-9-20(19)30-14-18(16-6-2-1-3-7-16)21-23(27-15-28-24(21)30)29-12-10-17(11-13-29)22(26)31/h1-9,14-15,17H,10-13H2,(H2,26,31).
What are the key properties of 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 431.93 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 44616280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).