[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol

C21H26F3N7O2 — CID 123334583

IUPAC[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol
SMILESCN(C)C1CCC(Oc2ccncc2NC(O)c2c(N)nn3ccc(C(F)(F)F)nc23)CC1
InChIInChI=1S/C21H26F3N7O2/c1-30(2)12-3-5-13(6-4-12)33-15-7-9-26-11-14(15)27-20(32)17-18(25)29-31-10-8-16(21(22,23)24)28-19(17)31/h7-13,20,27,32H,3-6H2,1-2H3,(H2,25,29)
InChIKeyRLKVKIXAOIHZLM-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.08
Rot. Bonds6

About [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol

[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol (PubChem CID 123334583) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol
PubChem CID123334583
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol
SMILESCN(C)C1CCC(Oc2ccncc2NC(O)c2c(N)nn3ccc(C(F)(F)F)nc23)CC1
InChIInChI=1S/C21H26F3N7O2/c1-30(2)12-3-5-13(6-4-12)33-15-7-9-26-11-14(15)27-20(32)17-18(25)29-31-10-8-16(21(22,23)24)28-19(17)31/h7-13,20,27,32H,3-6H2,1-2H3,(H2,25,29)
InChIKeyRLKVKIXAOIHZLM-UHFFFAOYSA-N
XLogP3.08
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol?
The IUPAC name of [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol (CID 123334583) is [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol.
What is the SMILES notation for [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol?
The canonical SMILES for [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol is CN(C)C1CCC(Oc2ccncc2NC(O)c2c(N)nn3ccc(C(F)(F)F)nc23)CC1.
What is the InChIKey of [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol?
The InChIKey is RLKVKIXAOIHZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-30(2)12-3-5-13(6-4-12)33-15-7-9-26-11-14(15)27-20(32)17-18(25)29-31-10-8-16(21(22,23)24)28-19(17)31/h7-13,20,27,32H,3-6H2,1-2H3,(H2,25,29).
What are the key properties of [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol?
[2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol has a molecular weight of 465.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol is sourced from PubChem (CID 123334583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).