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

C29H23Cl2N5O — CID 16647053

IUPAC(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H23Cl2N5O/c30-22-9-4-8-21(16-22)29(37)35-14-12-34(13-15-35)27-26-25(20-6-2-1-3-7-20)18-36(28(26)33-19-32-27)24-11-5-10-23(31)17-24/h1-11,16-19H,12-15H2
InChIKeyXMCIBKFGQJMOQN-UHFFFAOYSA-N
MW528.44 g/mol
LogP6.36
Rot. Bonds4

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

(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16647053) has the molecular formula C29H23Cl2N5O and a molecular weight of 528.44 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID16647053
Molecular FormulaC29H23Cl2N5O
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Name(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H23Cl2N5O/c30-22-9-4-8-21(16-22)29(37)35-14-12-34(13-15-35)27-26-25(20-6-2-1-3-7-20)18-36(28(26)33-19-32-27)24-11-5-10-23(31)17-24/h1-11,16-19H,12-15H2
InChIKeyXMCIBKFGQJMOQN-UHFFFAOYSA-N
XLogP6.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 16646794
(2-chlorophenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646748
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16647053) is (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XMCIBKFGQJMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O/c30-22-9-4-8-21(16-22)29(37)35-14-12-34(13-15-35)27-26-25(20-6-2-1-3-7-20)18-36(28(26)33-19-32-27)24-11-5-10-23(31)17-24/h1-11,16-19H,12-15H2.
What are the key properties of (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 528.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16647053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).