4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C25H22ClFN6S — CID 118414062

IUPAC4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C25H22ClFN6S/c1-14-22(20-6-7-21(26)34-20)32-23(30-14)16-8-10-33(11-9-16)25-18-12-19(31-24(18)28-13-29-25)15-2-4-17(27)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyVOZHECCBQWWHJQ-UHFFFAOYSA-N
MW493.01 g/mol
LogP6.56
Rot. Bonds4

About 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414062) has the molecular formula C25H22ClFN6S and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118414062
Molecular FormulaC25H22ClFN6S
Molecular Weight493.01 g/mol
Exact Mass492.13
IUPAC Name4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C25H22ClFN6S/c1-14-22(20-6-7-21(26)34-20)32-23(30-14)16-8-10-33(11-9-16)25-18-12-19(31-24(18)28-13-29-25)15-2-4-17(27)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyVOZHECCBQWWHJQ-UHFFFAOYSA-N
XLogP6.56
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118414062) is 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)s1.
What is the InChIKey of 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VOZHECCBQWWHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6S/c1-14-22(20-6-7-21(26)34-20)32-23(30-14)16-8-10-33(11-9-16)25-18-12-19(31-24(18)28-13-29-25)15-2-4-17(27)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 493.01 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).