butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate

C29H42ClF3N6O2 — CID 155687076

IUPACbutane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate
SMILESC/C=C\N=C(/OC)C(C)C(=O)N1CCc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1.CC.CCCC
InChIInChI=1S/C23H26ClF3N6O2.C4H10.C2H6/c1-4-6-29-20(35-3)13(2)21(34)33-7-5-18-17(12-33)19(32-22(24)31-18)30-11-14-8-15(23(25,26)27)10-16(28)9-14;1-3-4-2;1-2/h4,6,8-10,13H,5,7,11-12,28H2,1-3H3,(H,30,31,32);3-4H2,1-2H3;1-2H3/b6-4-,29-20-;;
InChIKeyQJWFOFSFQIJOBG-BTPFKMFJSA-N
MW599.14 g/mol
LogP7.28
Rot. Bonds7

About butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate

butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate (PubChem CID 155687076) has the molecular formula C29H42ClF3N6O2 and a molecular weight of 599.14 g/mol. Its IUPAC name is butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate.

Molecular Properties

Compound Namebutane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate
PubChem CID155687076
Molecular FormulaC29H42ClF3N6O2
Molecular Weight599.14 g/mol
Exact Mass598.30
IUPAC Namebutane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate
SMILESC/C=C\N=C(/OC)C(C)C(=O)N1CCc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1.CC.CCCC
InChIInChI=1S/C23H26ClF3N6O2.C4H10.C2H6/c1-4-6-29-20(35-3)13(2)21(34)33-7-5-18-17(12-33)19(32-22(24)31-18)30-11-14-8-15(23(25,26)27)10-16(28)9-14;1-3-4-2;1-2/h4,6,8-10,13H,5,7,11-12,28H2,1-3H3,(H,30,31,32);3-4H2,1-2H3;1-2H3/b6-4-,29-20-;;
InChIKeyQJWFOFSFQIJOBG-BTPFKMFJSA-N
XLogP7.28
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate with MolForge

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Related Compounds

N-{2-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethyl}acetamide
CID 23628222
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648377
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
N-[(4-Ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperidine-4-carboxamide
CID 91892480
N-(3,5-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 652244
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-YL]-N-{[4-(propan-2-YL)phenyl]methyl}piperidine-4-carboxamide
CID 91908813
2-(4-aminopiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one hydrochloride
CID 52933852
N-(3,5-dimethylphenyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809869

Frequently Asked Questions

What is the IUPAC name of butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate?
The IUPAC name of butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate (CID 155687076) is butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate.
What is the SMILES notation for butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate?
The canonical SMILES for butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate is C/C=C\N=C(/OC)C(C)C(=O)N1CCc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1.CC.CCCC.
What is the InChIKey of butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate?
The InChIKey is QJWFOFSFQIJOBG-BTPFKMFJSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2.C4H10.C2H6/c1-4-6-29-20(35-3)13(2)21(34)33-7-5-18-17(12-33)19(32-22(24)31-18)30-11-14-8-15(23(25,26)27)10-16(28)9-14;1-3-4-2;1-2/h4,6,8-10,13H,5,7,11-12,28H2,1-3H3,(H,30,31,32);3-4H2,1-2H3;1-2H3/b6-4-,29-20-;;.
What are the key properties of butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate?
butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate has a molecular weight of 599.14 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methyl 3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methyl-3-oxo-N-[(Z)-prop-1-enyl]propanimidate is sourced from PubChem (CID 155687076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).