7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C22H22F3N5O2S — CID 24782138

IUPAC7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C22H22F3N5O2S/c1-2-33(31,32)19-4-3-11-26-21(19)30-12-9-17-18(10-13-30)27-14-28-20(17)29-16-7-5-15(6-8-16)22(23,24)25/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,28,29)
InChIKeyMSHZVURBRWELOU-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.03
Rot. Bonds5

About 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782138) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24782138
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C22H22F3N5O2S/c1-2-33(31,32)19-4-3-11-26-21(19)30-12-9-17-18(10-13-30)27-14-28-20(17)29-16-7-5-15(6-8-16)22(23,24)25/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,28,29)
InChIKeyMSHZVURBRWELOU-UHFFFAOYSA-N
XLogP4.03
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782138) is 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is MSHZVURBRWELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-2-33(31,32)19-4-3-11-26-21(19)30-12-9-17-18(10-13-30)27-14-28-20(17)29-16-7-5-15(6-8-16)22(23,24)25/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,28,29).
What are the key properties of 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 477.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24782138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).