[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol

C26H21F4N7O2 — CID 164881140

IUPAC[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
SMILESCOc1ncnc(C2(F)CC2)c1-c1ncc2[nH]cc(C(O)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H21F4N7O2/c1-37-11-17(26(28,29)30)35-23(37)14-5-3-13(4-6-14)20(38)15-9-31-16-10-32-22(36-19(15)16)18-21(25(27)7-8-25)33-12-34-24(18)39-2/h3-6,9-12,20,31,38H,7-8H2,1-2H3
InChIKeyPNNIVPYSXUFSOQ-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.88
Rot. Bonds6

About [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol

[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol (PubChem CID 164881140) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
PubChem CID164881140
Molecular FormulaC26H21F4N7O2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC Name[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
SMILESCOc1ncnc(C2(F)CC2)c1-c1ncc2[nH]cc(C(O)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H21F4N7O2/c1-37-11-17(26(28,29)30)35-23(37)14-5-3-13(4-6-14)20(38)15-9-31-16-10-32-22(36-19(15)16)18-21(25(27)7-8-25)33-12-34-24(18)39-2/h3-6,9-12,20,31,38H,7-8H2,1-2H3
InChIKeyPNNIVPYSXUFSOQ-UHFFFAOYSA-N
XLogP4.88
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol with MolForge

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Related Compounds

1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
4-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 117769490
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
1-methyl-2-(((1R,5S)-6-((4-(trifluoromethyl)phenoxy)methyl)-3-aza-bicyclo[3.1.0]hexan-3-yl)methyl)-1H-imidazo[4,5-c]pyridine
CID 25050850
(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127031432
N-(6-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145972555
[1-[2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-4-yl]methanamine
CID 162646197
1-[2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-4-amine
CID 162655910

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol?
The IUPAC name of [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol (CID 164881140) is [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol.
What is the SMILES notation for [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol?
The canonical SMILES for [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol is COc1ncnc(C2(F)CC2)c1-c1ncc2[nH]cc(C(O)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol?
The InChIKey is PNNIVPYSXUFSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-37-11-17(26(28,29)30)35-23(37)14-5-3-13(4-6-14)20(38)15-9-31-16-10-32-22(36-19(15)16)18-21(25(27)7-8-25)33-12-34-24(18)39-2/h3-6,9-12,20,31,38H,7-8H2,1-2H3.
What are the key properties of [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol?
[2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol has a molecular weight of 539.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-fluorocyclopropyl)-6-methoxypyrimidin-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol is sourced from PubChem (CID 164881140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).