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

C25H23F6N5O4S — CID 24782898

IUPAC2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(OC3CCOC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C25H23F6N5O4S/c26-24(27,28)19-2-1-10-32-22(19)36-11-7-18-20(8-12-36)34-23(40-16-9-13-39-14-16)35-21(18)33-15-3-5-17(6-4-15)41(37,38)25(29,30)31/h1-6,10,16H,7-9,11-14H2,(H,33,34,35)
InChIKeyDYRINJUXTGQZJE-UHFFFAOYSA-N
MW603.55 g/mol
LogP4.70
Rot. Bonds6

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

2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782898) has the molecular formula C25H23F6N5O4S and a molecular weight of 603.55 g/mol. Its IUPAC name is 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24782898
Molecular FormulaC25H23F6N5O4S
Molecular Weight603.55 g/mol
Exact Mass603.14
IUPAC Name2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(OC3CCOC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C25H23F6N5O4S/c26-24(27,28)19-2-1-10-32-22(19)36-11-7-18-20(8-12-36)34-23(40-16-9-13-39-14-16)35-21(18)33-15-3-5-17(6-4-15)41(37,38)25(29,30)31/h1-6,10,16H,7-9,11-14H2,(H,33,34,35)
InChIKeyDYRINJUXTGQZJE-UHFFFAOYSA-N
XLogP4.70
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782898) is 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is O=S(=O)(c1ccc(Nc2nc(OC3CCOC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F.
What is the InChIKey of 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is DYRINJUXTGQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O4S/c26-24(27,28)19-2-1-10-32-22(19)36-11-7-18-20(8-12-36)34-23(40-16-9-13-39-14-16)35-21(18)33-15-3-5-17(6-4-15)41(37,38)25(29,30)31/h1-6,10,16H,7-9,11-14H2,(H,33,34,35).
What are the key properties of 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 603.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24782898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).