2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide

C27H30F3N7O2 — CID 166061277

IUPAC2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
SMILESCNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccc(N)c4)n3)C2)C1
InChIInChI=1S/C27H30F3N7O2/c1-32-25(38)18-5-3-8-26(15-18)9-11-37(16-26)23-14-22(35-24(36-23)17-4-2-6-19(31)12-17)34-21-13-20(7-10-33-21)39-27(28,29)30/h2,4,6-7,10,12-14,18H,3,5,8-9,11,15-16,31H2,1H3,(H,32,38)(H,33,34,35,36)
InChIKeyCKTHEPGSVTWKSP-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.90
Rot. Bonds6

About 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide

2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide (PubChem CID 166061277) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
PubChem CID166061277
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
SMILESCNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccc(N)c4)n3)C2)C1
InChIInChI=1S/C27H30F3N7O2/c1-32-25(38)18-5-3-8-26(15-18)9-11-37(16-26)23-14-22(35-24(36-23)17-4-2-6-19(31)12-17)34-21-13-20(7-10-33-21)39-27(28,29)30/h2,4,6-7,10,12-14,18H,3,5,8-9,11,15-16,31H2,1H3,(H,32,38)(H,33,34,35,36)
InChIKeyCKTHEPGSVTWKSP-UHFFFAOYSA-N
XLogP4.90
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide?
The IUPAC name of 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide (CID 166061277) is 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide is CNC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccc(N)c4)n3)C2)C1.
What is the InChIKey of 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide?
The InChIKey is CKTHEPGSVTWKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-32-25(38)18-5-3-8-26(15-18)9-11-37(16-26)23-14-22(35-24(36-23)17-4-2-6-19(31)12-17)34-21-13-20(7-10-33-21)39-27(28,29)30/h2,4,6-7,10,12-14,18H,3,5,8-9,11,15-16,31H2,1H3,(H,32,38)(H,33,34,35,36).
What are the key properties of 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide?
2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide is sourced from PubChem (CID 166061277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).