2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine

C18H15F6N7O — CID 146254279

IUPAC2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine
SMILESFC(F)(F)OC1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cncnc3n2)C1
InChIInChI=1S/C18H15F6N7O/c19-17(20,21)13-10(2-1-4-26-13)6-27-14-12-7-25-9-28-15(12)30-16(29-14)31-5-3-11(8-31)32-18(22,23)24/h1-2,4,7,9,11H,3,5-6,8H2,(H,25,27,28,29,30)
InChIKeyGSQYUAQMDLWQPA-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.56
Rot. Bonds5

About 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine

2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine (PubChem CID 146254279) has the molecular formula C18H15F6N7O and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine
PubChem CID146254279
Molecular FormulaC18H15F6N7O
Molecular Weight459.35 g/mol
Exact Mass459.12
IUPAC Name2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine
SMILESFC(F)(F)OC1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cncnc3n2)C1
InChIInChI=1S/C18H15F6N7O/c19-17(20,21)13-10(2-1-4-26-13)6-27-14-12-7-25-9-28-15(12)30-16(29-14)31-5-3-11(8-31)32-18(22,23)24/h1-2,4,7,9,11H,3,5-6,8H2,(H,25,27,28,29,30)
InChIKeyGSQYUAQMDLWQPA-UHFFFAOYSA-N
XLogP3.56
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methylpiperidin-1-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 146234498
2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 162608585
2-(4-methylsulfonylpiperidin-1-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 146234482
2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240191
2-[4-(trifluoromethyl)pyrazol-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240573
2-(3-methylmorpholin-4-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240090
2-[(3S)-3-methylmorpholin-4-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine;hydrochloride
CID 171390138
2-N-(oxetan-3-yl)-4-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 146234521
N-[(2-ethyl-3-pyridinyl)methyl]-2-(2-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 170371810
2-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240139
2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate
CID 138963605
2-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240524

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine (CID 146254279) is 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine is FC(F)(F)OC1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cncnc3n2)C1.
What is the InChIKey of 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine?
The InChIKey is GSQYUAQMDLWQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N7O/c19-17(20,21)13-10(2-1-4-26-13)6-27-14-12-7-25-9-28-15(12)30-16(29-14)31-5-3-11(8-31)32-18(22,23)24/h1-2,4,7,9,11H,3,5-6,8H2,(H,25,27,28,29,30).
What are the key properties of 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine?
2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine has a molecular weight of 459.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrimido[4,5-d]pyrimidin-4-amine is sourced from PubChem (CID 146254279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).