(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C30H25Cl2N5O — CID 16646711

IUPAC(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C30H25Cl2N5O/c1-20-7-10-23(11-8-20)37-18-25(21-5-3-2-4-6-21)27-28(33-19-34-29(27)37)35-13-15-36(16-14-35)30(38)24-12-9-22(31)17-26(24)32/h2-12,17-19H,13-16H2,1H3
InChIKeyXCZYTHRDBKFFCS-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.67
Rot. Bonds4

About (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16646711) has the molecular formula C30H25Cl2N5O and a molecular weight of 542.47 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID16646711
Molecular FormulaC30H25Cl2N5O
Molecular Weight542.47 g/mol
Exact Mass541.14
IUPAC Name(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C30H25Cl2N5O/c1-20-7-10-23(11-8-20)37-18-25(21-5-3-2-4-6-21)27-28(33-19-34-29(27)37)35-13-15-36(16-14-35)30(38)24-12-9-22(31)17-26(24)32/h2-12,17-19H,13-16H2,1H3
InChIKeyXCZYTHRDBKFFCS-UHFFFAOYSA-N
XLogP6.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16646711) is (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1.
What is the InChIKey of (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XCZYTHRDBKFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O/c1-20-7-10-23(11-8-20)37-18-25(21-5-3-2-4-6-21)27-28(33-19-34-29(27)37)35-13-15-36(16-14-35)30(38)24-12-9-22(31)17-26(24)32/h2-12,17-19H,13-16H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 542.47 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16646711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).