5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

C23H20F3N9O — CID 66800123

IUPAC5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21
InChIInChI=1S/C23H20F3N9O/c1-34-19(13-2-5-16(27-10-13)23(24,25)26)32-17-20(34)28-11-29-21(17)35-8-6-12(7-9-35)14-3-4-15-18(30-14)33-22(36)31-15/h2-5,10-12H,6-9H2,1H3,(H2,30,31,33,36)
InChIKeyHNSDHXNAMBNLGV-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.39
Rot. Bonds3

About 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (PubChem CID 66800123) has the molecular formula C23H20F3N9O and a molecular weight of 495.47 g/mol. Its IUPAC name is 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
PubChem CID66800123
Molecular FormulaC23H20F3N9O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21
InChIInChI=1S/C23H20F3N9O/c1-34-19(13-2-5-16(27-10-13)23(24,25)26)32-17-20(34)28-11-29-21(17)35-8-6-12(7-9-35)14-3-4-15-18(30-14)33-22(36)31-15/h2-5,10-12H,6-9H2,1H3,(H2,30,31,33,36)
InChIKeyHNSDHXNAMBNLGV-UHFFFAOYSA-N
XLogP3.39
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (CID 66800123) is 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is Cn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21.
What is the InChIKey of 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The InChIKey is HNSDHXNAMBNLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O/c1-34-19(13-2-5-16(27-10-13)23(24,25)26)32-17-20(34)28-11-29-21(17)35-8-6-12(7-9-35)14-3-4-15-18(30-14)33-22(36)31-15/h2-5,10-12H,6-9H2,1H3,(H2,30,31,33,36).
What are the key properties of 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one has a molecular weight of 495.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 66800123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).