[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone

C33H26FN5O — CID 16646801

IUPAC[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C33H26FN5O/c34-25-13-15-26(16-14-25)39-21-29(24-7-2-1-3-8-24)30-31(35-22-36-32(30)39)37-17-19-38(20-18-37)33(40)28-12-6-10-23-9-4-5-11-27(23)28/h1-16,21-22H,17-20H2
InChIKeyGXWYZEKSPGILTQ-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.34
Rot. Bonds4

About [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone

[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 16646801) has the molecular formula C33H26FN5O and a molecular weight of 527.60 g/mol. Its IUPAC name is [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID16646801
Molecular FormulaC33H26FN5O
Molecular Weight527.60 g/mol
Exact Mass527.21
IUPAC Name[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C33H26FN5O/c34-25-13-15-26(16-14-25)39-21-29(24-7-2-1-3-8-24)30-31(35-22-36-32(30)39)37-17-19-38(20-18-37)33(40)28-12-6-10-23-9-4-5-11-27(23)28/h1-16,21-22H,17-20H2
InChIKeyGXWYZEKSPGILTQ-UHFFFAOYSA-N
XLogP6.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
1-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16646805
(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646877
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 16646766
(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
(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647053
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone (CID 16646801) is [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is GXWYZEKSPGILTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O/c34-25-13-15-26(16-14-25)39-21-29(24-7-2-1-3-8-24)30-31(35-22-36-32(30)39)37-17-19-38(20-18-37)33(40)28-12-6-10-23-9-4-5-11-27(23)28/h1-16,21-22H,17-20H2.
What are the key properties of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 527.60 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 16646801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).