N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C22H26ClF3N6O2S — CID 155687531

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)N1CC3CCC(C1)O3)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O2S/c1-12(13-6-14(22(24,25)26)8-15(27)7-13)28-20-18-11-31(5-4-19(18)29-21(23)30-20)35(33)32-9-16-2-3-17(10-32)34-16/h6-8,12,16-17H,2-5,9-11,27H2,1H3,(H,28,29,30)/t12-,16?,17?,35?/m1/s1
InChIKeyVDNQVFMWDZICHJ-YWSUISCFSA-N
MW531.00 g/mol
LogP3.70
Rot. Bonds5

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 155687531) has the molecular formula C22H26ClF3N6O2S and a molecular weight of 531.00 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID155687531
Molecular FormulaC22H26ClF3N6O2S
Molecular Weight531.00 g/mol
Exact Mass530.15
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)N1CC3CCC(C1)O3)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O2S/c1-12(13-6-14(22(24,25)26)8-15(27)7-13)28-20-18-11-31(5-4-19(18)29-21(23)30-20)35(33)32-9-16-2-3-17(10-32)34-16/h6-8,12,16-17H,2-5,9-11,27H2,1H3,(H,28,29,30)/t12-,16?,17?,35?/m1/s1
InChIKeyVDNQVFMWDZICHJ-YWSUISCFSA-N
XLogP3.70
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-N-(3,5-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine;hydrochloride
CID 2952444
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 4032002
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786430
6-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117086815
1-Methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]urea
CID 49764130
4-[4-(8-Oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-6-trifluoromethyl-pyrimidin-2-yl]-phenylamine
CID 66750236
6-(1-methylpiperidin-3-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(3,5,6-trifluoro-4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 118873814
7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 138637840
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 138638350
4-methyl-6-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-propan-2-yl-5,6,7,8-tetrahydroquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 146380173
2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 148541198
4-methyl-6-[6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 152602301

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 155687531) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is C[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)N1CC3CCC(C1)O3)CC2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is VDNQVFMWDZICHJ-YWSUISCFSA-N. The full InChI is InChI=1S/C22H26ClF3N6O2S/c1-12(13-6-14(22(24,25)26)8-15(27)7-13)28-20-18-11-31(5-4-19(18)29-21(23)30-20)35(33)32-9-16-2-3-17(10-32)34-16/h6-8,12,16-17H,2-5,9-11,27H2,1H3,(H,28,29,30)/t12-,16?,17?,35?/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 531.00 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155687531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).