4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine

C27H25F2N7O2 — CID 147107273

IUPAC4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(F)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C27H25F2N7O2/c1-15-24(17-2-3-22-23(10-17)38-14-37-22)34-25(33-15)16-4-6-35(7-5-16)26-20-8-18(9-21(20)30-13-31-26)19-11-32-36(12-19)27(28)29/h2-3,8,10-13,16,27H,4-7,9,14H2,1H3,(H,33,34)
InChIKeyBLUUBDNDBDZWEV-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.98
Rot. Bonds5

About 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 147107273) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine
PubChem CID147107273
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(F)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C27H25F2N7O2/c1-15-24(17-2-3-22-23(10-17)38-14-37-22)34-25(33-15)16-4-6-35(7-5-16)26-20-8-18(9-21(20)30-13-31-26)19-11-32-36(12-19)27(28)29/h2-3,8,10-13,16,27H,4-7,9,14H2,1H3,(H,33,34)
InChIKeyBLUUBDNDBDZWEV-UHFFFAOYSA-N
XLogP4.98
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857649
3-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857812
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662345
CID 135217260
CID 135217260
1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
CID 135497840
3-[[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009813
3-[[3-Methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009814
3-[[4-[(6-Cyclopropyl-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009815
3-(3-methoxy-4-((4-(perfluoroethyl)benzyl)oxy)benzyl)-6-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-2-amine
CID 118009825
3-[[3-Methoxy-4-[(6-propan-2-yl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009828
3-[[3-Methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009829

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine (CID 147107273) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(F)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is BLUUBDNDBDZWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-15-24(17-2-3-22-23(10-17)38-14-37-22)34-25(33-15)16-4-6-35(7-5-16)26-20-8-18(9-21(20)30-13-31-26)19-11-32-36(12-19)27(28)29/h2-3,8,10-13,16,27H,4-7,9,14H2,1H3,(H,33,34).
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine?
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 517.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 147107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).