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

C31H28ClN5O2 — CID 16646877

IUPAC(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C31H28ClN5O2/c1-2-39-24-14-12-23(13-15-24)37-20-26(22-8-4-3-5-9-22)28-29(33-21-34-30(28)37)35-16-18-36(19-17-35)31(38)25-10-6-7-11-27(25)32/h3-15,20-21H,2,16-19H2,1H3
InChIKeyHQFIDPJUKSCMFJ-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.10
Rot. Bonds6

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

(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16646877) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID16646877
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC Name(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C31H28ClN5O2/c1-2-39-24-14-12-23(13-15-24)37-20-26(22-8-4-3-5-9-22)28-29(33-21-34-30(28)37)35-16-18-36(19-17-35)31(38)25-10-6-7-11-27(25)32/h3-15,20-21H,2,16-19H2,1H3
InChIKeyHQFIDPJUKSCMFJ-UHFFFAOYSA-N
XLogP6.10
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646748
[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 16646898
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 16646801
2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23766367
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16646877) is (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccccc5Cl)CC4)ncnc32)cc1.
What is the InChIKey of (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HQFIDPJUKSCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-2-39-24-14-12-23(13-15-24)37-20-26(22-8-4-3-5-9-22)28-29(33-21-34-30(28)37)35-16-18-36(19-17-35)31(38)25-10-6-7-11-27(25)32/h3-15,20-21H,2,16-19H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 538.05 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16646877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).