5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine

C30H35N5O — CID 150305808

IUPAC5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(Oc2ccccc2)ccc1-c1cn(C2CCC(N3CCN(C)CC3)CC2)c2ncncc12
InChIInChI=1S/C30H35N5O/c1-22-18-26(36-25-6-4-3-5-7-25)12-13-27(22)29-20-35(30-28(29)19-31-21-32-30)24-10-8-23(9-11-24)34-16-14-33(2)15-17-34/h3-7,12-13,18-21,23-24H,8-11,14-17H2,1-2H3
InChIKeyGKOHTVPWTSQBBX-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.93
Rot. Bonds5

About 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine

5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 150305808) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
PubChem CID150305808
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(Oc2ccccc2)ccc1-c1cn(C2CCC(N3CCN(C)CC3)CC2)c2ncncc12
InChIInChI=1S/C30H35N5O/c1-22-18-26(36-25-6-4-3-5-7-25)12-13-27(22)29-20-35(30-28(29)19-31-21-32-30)24-10-8-23(9-11-24)34-16-14-33(2)15-17-34/h3-7,12-13,18-21,23-24H,8-11,14-17H2,1-2H3
InChIKeyGKOHTVPWTSQBBX-UHFFFAOYSA-N
XLogP5.93
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine (CID 150305808) is 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine is Cc1cc(Oc2ccccc2)ccc1-c1cn(C2CCC(N3CCN(C)CC3)CC2)c2ncncc12.
What is the InChIKey of 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is GKOHTVPWTSQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-22-18-26(36-25-6-4-3-5-7-25)12-13-27(22)29-20-35(30-28(29)19-31-21-32-30)24-10-8-23(9-11-24)34-16-14-33(2)15-17-34/h3-7,12-13,18-21,23-24H,8-11,14-17H2,1-2H3.
What are the key properties of 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 481.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 150305808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).