7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine

C46H46N8O3 — CID 160517621

IUPAC7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3cncnc3n2Cc2ccccc2)cc1.COc1ccc(Cn2c(-c3ccc(OC)cc3)cc3c(N4CCN(C)CC4)ncnc32)cc1
InChIInChI=1S/C26H29N5O2.C20H17N3O/c1-29-12-14-30(15-13-29)25-23-16-24(20-6-10-22(33-3)11-7-20)31(26(23)28-18-27-25)17-19-4-8-21(32-2)9-5-19;1-24-18-9-7-16(8-10-18)19-11-17-12-21-14-22-20(17)23(19)13-15-5-3-2-4-6-15/h4-11,16,18H,12-15,17H2,1-3H3;2-12,14H,13H2,1H3
InChIKeyQTVYNMUDUPHFIS-UHFFFAOYSA-N
MW758.93 g/mol
LogP8.07
Rot. Bonds10

About 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine

7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 160517621) has the molecular formula C46H46N8O3 and a molecular weight of 758.93 g/mol. Its IUPAC name is 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID160517621
Molecular FormulaC46H46N8O3
Molecular Weight758.93 g/mol
Exact Mass758.37
IUPAC Name7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3cncnc3n2Cc2ccccc2)cc1.COc1ccc(Cn2c(-c3ccc(OC)cc3)cc3c(N4CCN(C)CC4)ncnc32)cc1
InChIInChI=1S/C26H29N5O2.C20H17N3O/c1-29-12-14-30(15-13-29)25-23-16-24(20-6-10-22(33-3)11-7-20)31(26(23)28-18-27-25)17-19-4-8-21(32-2)9-5-19;1-24-18-9-7-16(8-10-18)19-11-17-12-21-14-22-20(17)23(19)13-15-5-3-2-4-6-15/h4-11,16,18H,12-15,17H2,1-3H3;2-12,14H,13H2,1H3
InChIKeyQTVYNMUDUPHFIS-UHFFFAOYSA-N
XLogP8.07
TPSA95.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

1-benzyl-2,5-bis(4-methoxyphenyl)pyrrolo[2,3-c]pyridine
CID 135061790
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031947
4-(9-benzyl-8-methoxypurin-6-yl)morpholine
CID 11508112
1-benzyl-6-methoxy-2-phenylpyrrolo[3,2-c]quinoline
CID 134961907
4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
CID 7439304
N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 53165885
9-benzyl-8-(4-methoxyphenyl)-6-phenylpurine
CID 101425056
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine (CID 160517621) is 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2cc3cncnc3n2Cc2ccccc2)cc1.COc1ccc(Cn2c(-c3ccc(OC)cc3)cc3c(N4CCN(C)CC4)ncnc32)cc1.
What is the InChIKey of 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is QTVYNMUDUPHFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C20H17N3O/c1-29-12-14-30(15-13-29)25-23-16-24(20-6-10-22(33-3)11-7-20)31(26(23)28-18-27-25)17-19-4-8-21(32-2)9-5-19;1-24-18-9-7-16(8-10-18)19-11-17-12-21-14-22-20(17)23(19)13-15-5-3-2-4-6-15/h4-11,16,18H,12-15,17H2,1-3H3;2-12,14H,13H2,1H3.
What are the key properties of 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine?
7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 758.93 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidine;6-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 160517621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).