1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone

C33H29BrN4O2 — CID 170861211

IUPAC1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3cccc(Br)c3)n3cnc(-c4ccc(-c5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C33H29BrN4O2/c1-36-14-16-37(17-15-36)21-32(39)28-19-31(33(40)26-8-5-9-27(34)18-26)38-22-35-29(20-30(28)38)25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-13,18-20,22H,14-17,21H2,1H3
InChIKeyKIMMCFORORVRHH-UHFFFAOYSA-N
MW593.53 g/mol
LogP6.09
Rot. Bonds7

About 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170861211) has the molecular formula C33H29BrN4O2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170861211
Molecular FormulaC33H29BrN4O2
Molecular Weight593.53 g/mol
Exact Mass592.15
IUPAC Name1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3cccc(Br)c3)n3cnc(-c4ccc(-c5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C33H29BrN4O2/c1-36-14-16-37(17-15-36)21-32(39)28-19-31(33(40)26-8-5-9-27(34)18-26)38-22-35-29(20-30(28)38)25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-13,18-20,22H,14-17,21H2,1H3
InChIKeyKIMMCFORORVRHH-UHFFFAOYSA-N
XLogP6.09
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone
CID 122189031
(4-Bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-7-methylindolizin-3-yl]methanone
CID 122189030
(5-Bromo-1-pyrimidin-2-ylindol-2-yl)-phenylmethanone
CID 71560087
(3-Bromophenyl)-(1-pyrimidin-2-ylindol-2-yl)methanone
CID 154715201
1-(7-(4-Fluorobenzoyl)-3-(2-naphthyl)pyrrolo(1,2-C)pyrimidin-5-YL)ethanone
CID 5046685
1-[7-(2,3,4,5,6-Pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 51056470
1-[(1R,4R)-2-[2-[1-acetyl-7-(2-methylpyrimidin-5-yl)indolizin-3-yl]acetyl]-4-fluorocyclopentyl]-2-(3-bromophenyl)ethanone
CID 160309533
1-[7-(4-Fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861210
2-(4-Methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone
CID 170861212
2-(Dimethylamino)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 170895717
1-[7-(4-Fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]-2-piperazin-1-ylethanone
CID 178349700
2-(Azepan-1-yl)-1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 178351472

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 170861211) is 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2cc(C(=O)c3cccc(Br)c3)n3cnc(-c4ccc(-c5ccccc5)cc4)cc23)CC1.
What is the InChIKey of 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KIMMCFORORVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN4O2/c1-36-14-16-37(17-15-36)21-32(39)28-19-31(33(40)26-8-5-9-27(34)18-26)38-22-35-29(20-30(28)38)25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-13,18-20,22H,14-17,21H2,1H3.
What are the key properties of 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 593.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170861211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).