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

C27H24F3N7 — CID 118414043

IUPAC4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccnc(C(F)(F)F)c5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H24F3N7/c1-16-23(17-5-3-2-4-6-17)36-24(34-16)18-8-11-37(12-9-18)26-20-14-21(35-25(20)32-15-33-26)19-7-10-31-22(13-19)27(28,29)30/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,34,36)(H,32,33,35)
InChIKeyBLAIGQHWMZWSIS-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.12
Rot. Bonds4

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

4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414043) has the molecular formula C27H24F3N7 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118414043
Molecular FormulaC27H24F3N7
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccnc(C(F)(F)F)c5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H24F3N7/c1-16-23(17-5-3-2-4-6-17)36-24(34-16)18-8-11-37(12-9-18)26-20-14-21(35-25(20)32-15-33-26)19-7-10-31-22(13-19)27(28,29)30/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,34,36)(H,32,33,35)
InChIKeyBLAIGQHWMZWSIS-UHFFFAOYSA-N
XLogP6.12
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118414043) is 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccnc(C(F)(F)F)c5)cc34)CC2)nc1-c1ccccc1.
What is the InChIKey of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BLAIGQHWMZWSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7/c1-16-23(17-5-3-2-4-6-17)36-24(34-16)18-8-11-37(12-9-18)26-20-14-21(35-25(20)32-15-33-26)19-7-10-31-22(13-19)27(28,29)30/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,34,36)(H,32,33,35).
What are the key properties of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 503.53 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).