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

C21H23ClF3N5O2 — CID 155686859

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(oxolan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCOC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N5O2/c1-11(13-6-14(21(23,24)25)8-15(26)7-13)27-18-16-9-30(19(31)12-3-5-32-10-12)4-2-17(16)28-20(22)29-18/h6-8,11-12H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-,12?/m1/s1
InChIKeyOHHSBJZHLHPTPE-JHJMLUEUSA-N
MW469.90 g/mol
LogP3.83
Rot. Bonds4

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(oxolan-3-yl)methanone (PubChem CID 155686859) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 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]-(oxolan-3-yl)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]-(oxolan-3-yl)methanone
PubChem CID155686859
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
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]-(oxolan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCOC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N5O2/c1-11(13-6-14(21(23,24)25)8-15(26)7-13)27-18-16-9-30(19(31)12-3-5-32-10-12)4-2-17(16)28-20(22)29-18/h6-8,11-12H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-,12?/m1/s1
InChIKeyOHHSBJZHLHPTPE-JHJMLUEUSA-N
XLogP3.83
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.83
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]-(oxolan-3-yl)methanone with MolForge

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Related Compounds

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,N-dimethyl-2-phenyl-7-(tetrahydro-3-furanylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908753
N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide
CID 117088069
[4-[2,6-Dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 83287119
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 45947528
N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 87995879
1-[3-[2-(Oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118873874
4,8-Dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146203723
(7S)-4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444719
N-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-methyloxolane-3-carboxamide
CID 155414981

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]-(oxolan-3-yl)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]-(oxolan-3-yl)methanone (CID 155686859) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(oxolan-3-yl)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]-(oxolan-3-yl)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]-(oxolan-3-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCOC1)CC2)c1cc(N)cc(C(F)(F)F)c1.
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]-(oxolan-3-yl)methanone?
The InChIKey is OHHSBJZHLHPTPE-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c1-11(13-6-14(21(23,24)25)8-15(26)7-13)27-18-16-9-30(19(31)12-3-5-32-10-12)4-2-17(16)28-20(22)29-18/h6-8,11-12H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-,12?/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]-(oxolan-3-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(oxolan-3-yl)methanone has a molecular weight of 469.90 g/mol, XLogP of 3.83, 4 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]-(oxolan-3-yl)methanone is sourced from PubChem (CID 155686859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).