2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine

C22H26F3N5O2S — CID 178124463

IUPAC2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine
SMILESNc1cnc(CN2c3cccc(C4CC4)c3CN(S(=O)(=O)C(F)(F)F)CC2CC2CC2)nc1
InChIInChI=1S/C22H26F3N5O2S/c23-22(24,25)33(31,32)29-11-17(8-14-4-5-14)30(13-21-27-9-16(26)10-28-21)20-3-1-2-18(15-6-7-15)19(20)12-29/h1-3,9-10,14-15,17H,4-8,11-13,26H2
InChIKeyHIOINTJEWOSWMH-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.78
Rot. Bonds6

About 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine

2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine (PubChem CID 178124463) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine
PubChem CID178124463
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Name2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine
SMILESNc1cnc(CN2c3cccc(C4CC4)c3CN(S(=O)(=O)C(F)(F)F)CC2CC2CC2)nc1
InChIInChI=1S/C22H26F3N5O2S/c23-22(24,25)33(31,32)29-11-17(8-14-4-5-14)30(13-21-27-9-16(26)10-28-21)20-3-1-2-18(15-6-7-15)19(20)12-29/h1-3,9-10,14-15,17H,4-8,11-13,26H2
InChIKeyHIOINTJEWOSWMH-UHFFFAOYSA-N
XLogP3.78
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine with MolForge

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Related Compounds

US10450297, Example 69
CID 57584478
US10450297, Example 67
CID 57584674
CID 134808579
CID 134808579
N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-cyclopropyl-4,5-dihydro-1H-imidazol-4-yl]-2-fluorophenyl]methanesulfonamide
CID 68393559
N-[3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 90314691
N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 118272634
N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 139358815
7-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 156831472
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrimidin-5-yl]cyclopropanesulfonamide
CID 169669232
1-cyclopropyl-N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrimidin-5-yl]methanesulfonamide
CID 169669233
N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide
CID 171406372
2-[[2,6-dicyclopropyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-5-methylpyridin-4-amine
CID 172245385

Frequently Asked Questions

What is the IUPAC name of 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine (CID 178124463) is 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine is Nc1cnc(CN2c3cccc(C4CC4)c3CN(S(=O)(=O)C(F)(F)F)CC2CC2CC2)nc1.
What is the InChIKey of 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine?
The InChIKey is HIOINTJEWOSWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c23-22(24,25)33(31,32)29-11-17(8-14-4-5-14)30(13-21-27-9-16(26)10-28-21)20-3-1-2-18(15-6-7-15)19(20)12-29/h1-3,9-10,14-15,17H,4-8,11-13,26H2.
What are the key properties of 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine?
2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine has a molecular weight of 481.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 178124463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).