[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone

C22H25ClF3N5O2 — CID 155687535

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone
SMILESCOC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1
InChIInChI=1S/C22H25ClF3N5O2/c1-12(13-8-14(22(24,25)26)10-15(27)9-13)28-18-16-11-31(7-4-17(16)29-20(23)30-18)19(32)21(33-2)5-3-6-21/h8-10,12H,3-7,11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyBKODMRRLBLLXGY-GFCCVEGCSA-N
MW483.92 g/mol
LogP4.36
Rot. Bonds5

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone (PubChem CID 155687535) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone
PubChem CID155687535
Molecular FormulaC22H25ClF3N5O2
Molecular Weight483.92 g/mol
Exact Mass483.16
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone
SMILESCOC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1
InChIInChI=1S/C22H25ClF3N5O2/c1-12(13-8-14(22(24,25)26)10-15(27)9-13)28-18-16-11-31(7-4-17(16)29-20(23)30-18)19(32)21(33-2)5-3-6-21/h8-10,12H,3-7,11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyBKODMRRLBLLXGY-GFCCVEGCSA-N
XLogP4.36
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone with MolForge

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Related Compounds

US12053473, Example I-314
CID 155533585
US12053473, Example I-220
CID 155547728
CID 155687064
CID 155687064
N-(3,5-dimethylphenyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809869
6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
CID 171356152
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
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 90838498
2-(4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 90925730
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
CID 155686644
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone
CID 155686656
[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
CID 155686698

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone (CID 155687535) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone is COC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone?
The InChIKey is BKODMRRLBLLXGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-12(13-8-14(22(24,25)26)10-15(27)9-13)28-18-16-11-31(7-4-17(16)29-20(23)30-18)19(32)21(33-2)5-3-6-21/h8-10,12H,3-7,11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone has a molecular weight of 483.92 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclobutyl)methanone is sourced from PubChem (CID 155687535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).