[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol

C21H20F3N7O2 — CID 130437414

IUPAC[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
SMILESCOc1cc(NC(O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C21H20F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14,20,32H,4-5,10H2,1H3,(H,26,27,29)/t14-,20?/m0/s1
InChIKeyORYWRROVQLNVNX-PVCZSOGJSA-N
MW459.43 g/mol
LogP2.75
Rot. Bonds5

About [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol

[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol (PubChem CID 130437414) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol.

Molecular Properties

Compound Name[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
PubChem CID130437414
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
SMILESCOc1cc(NC(O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C21H20F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14,20,32H,4-5,10H2,1H3,(H,26,27,29)/t14-,20?/m0/s1
InChIKeyORYWRROVQLNVNX-PVCZSOGJSA-N
XLogP2.75
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
CID 130436976
N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124781
(6R)-N-(6-methoxypyrimidin-4-yl)-10-[3-(trifluoromethyl)phenyl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974231
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107016
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106989
5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
CID 137401189
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974490
(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 163662937
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824585
(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969157

Frequently Asked Questions

What is the IUPAC name of [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The IUPAC name of [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol (CID 130437414) is [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol.
What is the SMILES notation for [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The canonical SMILES for [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol is COc1cc(NC(O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1.
What is the InChIKey of [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The InChIKey is ORYWRROVQLNVNX-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14,20,32H,4-5,10H2,1H3,(H,26,27,29)/t14-,20?/m0/s1.
What are the key properties of [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol has a molecular weight of 459.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol is sourced from PubChem (CID 130437414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).