2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C27H26F3N9O — CID 129140040

IUPAC2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCN1CCN(c2ncccc2-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)CC1
InChIInChI=1S/C27H26F3N9O/c1-36-10-12-38(13-11-36)24-19(4-3-9-31-24)22-32-14-20-25(35-22)39(26(40)33-20)15-17-5-7-18(8-6-17)23-34-21(16-37(23)2)27(28,29)30/h3-9,14,16H,10-13,15H2,1-2H3,(H,33,40)
InChIKeyLYQXKDPHTPKLGK-UHFFFAOYSA-N
MW549.56 g/mol
LogP3.40
Rot. Bonds5

About 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140040) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140040
Molecular FormulaC27H26F3N9O
Molecular Weight549.56 g/mol
Exact Mass549.22
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCN1CCN(c2ncccc2-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)CC1
InChIInChI=1S/C27H26F3N9O/c1-36-10-12-38(13-11-36)24-19(4-3-9-31-24)22-32-14-20-25(35-22)39(26(40)33-20)15-17-5-7-18(8-6-17)23-34-21(16-37(23)2)27(28,29)30/h3-9,14,16H,10-13,15H2,1-2H3,(H,33,40)
InChIKeyLYQXKDPHTPKLGK-UHFFFAOYSA-N
XLogP3.40
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140040) is 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CN1CCN(c2ncccc2-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is LYQXKDPHTPKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O/c1-36-10-12-38(13-11-36)24-19(4-3-9-31-24)22-32-14-20-25(35-22)39(26(40)33-20)15-17-5-7-18(8-6-17)23-34-21(16-37(23)2)27(28,29)30/h3-9,14,16H,10-13,15H2,1-2H3,(H,33,40).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 549.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).