4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine

C33H36FN5O3S — CID 161052743

IUPAC4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4c3C=C(c3ccc(CS(C)(=O)=O)cc3)C4)CC2)nc1-c1ccc(OC(C)F)cc1
InChIInChI=1S/C33H36FN5O3S/c1-21-30(25-9-11-27(12-10-25)42-22(2)34)38-32(37-21)33(3)13-15-39(16-14-33)31-28-17-26(18-29(28)35-20-36-31)24-7-5-23(6-8-24)19-43(4,40)41/h5-12,17,20,22H,13-16,18-19H2,1-4H3,(H,37,38)
InChIKeySJOQNPNOFSTTMI-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.07
Rot. Bonds8

About 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine

4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine (PubChem CID 161052743) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine
PubChem CID161052743
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4c3C=C(c3ccc(CS(C)(=O)=O)cc3)C4)CC2)nc1-c1ccc(OC(C)F)cc1
InChIInChI=1S/C33H36FN5O3S/c1-21-30(25-9-11-27(12-10-25)42-22(2)34)38-32(37-21)33(3)13-15-39(16-14-33)31-28-17-26(18-29(28)35-20-36-31)24-7-5-23(6-8-24)19-43(4,40)41/h5-12,17,20,22H,13-16,18-19H2,1-4H3,(H,37,38)
InChIKeySJOQNPNOFSTTMI-UHFFFAOYSA-N
XLogP6.07
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine with MolForge

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Related Compounds

4-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390851
4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390885
4-[4-[5-(4-ethoxyphenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118356333
4-[4-[5-(4-ethoxy-3-fluoro-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413833
N-[4-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 118413875
N-[4-[4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 118413927
6-(4-fluorophenyl)-4-[4-[5-(4-methoxyphenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413948
6-(4-fluorophenyl)-4-[4-[5-(4-isopropoxyphenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413975
4-[4-ethyl-4-[5-(4-methoxyphenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118414207
5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 90356817
4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-thiazinane 1-oxide
CID 90368139
2-(4-(benzyloxy)phenyl)-5-(1-(ethylsulfonyl)piperidin-4-yl)-3H-imidazo[4,5-b]pyridine
CID 90368146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine (CID 161052743) is 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine is Cc1[nH]c(C2(C)CCN(c3ncnc4c3C=C(c3ccc(CS(C)(=O)=O)cc3)C4)CC2)nc1-c1ccc(OC(C)F)cc1.
What is the InChIKey of 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is SJOQNPNOFSTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c1-21-30(25-9-11-27(12-10-25)42-22(2)34)38-32(37-21)33(3)13-15-39(16-14-33)31-28-17-26(18-29(28)35-20-36-31)24-7-5-23(6-8-24)19-43(4,40)41/h5-12,17,20,22H,13-16,18-19H2,1-4H3,(H,37,38).
What are the key properties of 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine?
4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 601.75 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[4-(methylsulfonylmethyl)phenyl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 161052743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).