N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O6S — CID 155869459

IUPACN,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2S.2C2HF3O2/c1-18(2)14-12-6-10-20(23(3,21)22)11-7-13(12)16-15(17-14)19-8-4-5-9-19;2*3-2(4,5)1(6)7/h4-11H2,1-3H3;2*(H,6,7)
InChIKeyGHTVBASLWASOBB-UHFFFAOYSA-N
MW567.51 g/mol
LogP1.77
Rot. Bonds3

About N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869459) has the molecular formula C19H27F6N5O6S and a molecular weight of 567.51 g/mol. Its IUPAC name is N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869459
Molecular FormulaC19H27F6N5O6S
Molecular Weight567.51 g/mol
Exact Mass567.16
IUPAC NameN,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2S.2C2HF3O2/c1-18(2)14-12-6-10-20(23(3,21)22)11-7-13(12)16-15(17-14)19-8-4-5-9-19;2*3-2(4,5)1(6)7/h4-11H2,1-3H3;2*(H,6,7)
InChIKeyGHTVBASLWASOBB-UHFFFAOYSA-N
XLogP1.77
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870903
[4-(dimethylamino)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46160361
[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42855700
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843838
6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 46050874
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122319866
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870910
2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743968
[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155867262
N-[(2R)-1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 95477022
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744150
(2,6-difluorophenyl)-[4-(dimethylamino)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46072634

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155869459) is N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)c1nc(N2CCCC2)nc2c1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GHTVBASLWASOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S.2C2HF3O2/c1-18(2)14-12-6-10-20(23(3,21)22)11-7-13(12)16-15(17-14)19-8-4-5-9-19;2*3-2(4,5)1(6)7/h4-11H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.51 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).