7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C27H31F3N6O2S — CID 58972647

IUPAC7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C27H31F3N6O2S/c1-2-39(37,38)23-7-6-14-31-25(23)35-17-12-21-22(13-18-35)33-26(36-15-4-3-5-16-36)34-24(21)32-20-10-8-19(9-11-20)27(28,29)30/h6-11,14H,2-5,12-13,15-18H2,1H3,(H,32,33,34)
InChIKeyQQEQEUKNJBHKEX-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.02
Rot. Bonds6

About 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972647) has the molecular formula C27H31F3N6O2S and a molecular weight of 560.65 g/mol. Its IUPAC name is 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972647
Molecular FormulaC27H31F3N6O2S
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Name7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C27H31F3N6O2S/c1-2-39(37,38)23-7-6-14-31-25(23)35-17-12-21-22(13-18-35)33-26(36-15-4-3-5-16-36)34-24(21)32-20-10-8-19(9-11-20)27(28,29)30/h6-11,14H,2-5,12-13,15-18H2,1H3,(H,32,33,34)
InChIKeyQQEQEUKNJBHKEX-UHFFFAOYSA-N
XLogP5.02
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972647) is 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-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)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is QQEQEUKNJBHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2S/c1-2-39(37,38)23-7-6-14-31-25(23)35-17-12-21-22(13-18-35)33-26(36-15-4-3-5-16-36)34-24(21)32-20-10-8-19(9-11-20)27(28,29)30/h6-11,14H,2-5,12-13,15-18H2,1H3,(H,32,33,34).
What are the key properties of 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 560.65 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylsulfonyl-2-pyridinyl)-2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).