N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine

C22H21F3N6 — CID 118124820

IUPACN-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2NCC[C@@H]1C
InChIInChI=1S/C22H21F3N6/c1-14-8-11-27-19-7-6-18(16-4-3-5-17(12-16)22(23,24)25)30-21(19)31(14)15(2)29-20-9-10-26-13-28-20/h3-7,9-10,12-14,27H,2,8,11H2,1H3,(H,26,28,29)/t14-/m0/s1
InChIKeyADBIBEKLEHLTCV-AWEZNQCLSA-N
MW426.45 g/mol
LogP5.15
Rot. Bonds4

About N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine

N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine (PubChem CID 118124820) has the molecular formula C22H21F3N6 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
PubChem CID118124820
Molecular FormulaC22H21F3N6
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2NCC[C@@H]1C
InChIInChI=1S/C22H21F3N6/c1-14-8-11-27-19-7-6-18(16-4-3-5-17(12-16)22(23,24)25)30-21(19)31(14)15(2)29-20-9-10-26-13-28-20/h3-7,9-10,12-14,27H,2,8,11H2,1H3,(H,26,28,29)/t14-/m0/s1
InChIKeyADBIBEKLEHLTCV-AWEZNQCLSA-N
XLogP5.15
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine with MolForge

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Related Compounds

(4R)-4-methyl-N-quinoxalin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124707
(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125251
(4S)-N-(4,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 123330169
(4R)-4-methyl-N-(3-propylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132970
(4R)-4-methyl-7-(5-methyl-3-pyridinyl)-N-pyrimidin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124863
(4R)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133077
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(4R)-4-methyl-7-phenyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125294
(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133070
(4R)-7-(3-cyanophenyl)-4-methyl-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124808
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647
N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine
CID 137400679

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine?
The IUPAC name of N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine (CID 118124820) is N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine is C=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2NCC[C@@H]1C.
What is the InChIKey of N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine?
The InChIKey is ADBIBEKLEHLTCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6/c1-14-8-11-27-19-7-6-18(16-4-3-5-17(12-16)22(23,24)25)30-21(19)31(14)15(2)29-20-9-10-26-13-28-20/h3-7,9-10,12-14,27H,2,8,11H2,1H3,(H,26,28,29)/t14-/m0/s1.
What are the key properties of N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine?
N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine has a molecular weight of 426.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 118124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).