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

C21H18F6N6S — CID 58972573

IUPAC2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C21H18F6N6S/c1-34-19-31-15-7-10-33(18-14(20(22,23)24)3-2-8-28-18)9-6-13(15)17(32-19)30-12-4-5-16(29-11-12)21(25,26)27/h2-5,8,11H,6-7,9-10H2,1H3,(H,30,31,32)
InChIKeyPZRAPQZHNGOEFG-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.37
Rot. Bonds4

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

2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972573) has the molecular formula C21H18F6N6S and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972573
Molecular FormulaC21H18F6N6S
Molecular Weight500.47 g/mol
Exact Mass500.12
IUPAC Name2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C21H18F6N6S/c1-34-19-31-15-7-10-33(18-14(20(22,23)24)3-2-8-28-18)9-6-13(15)17(32-19)30-12-4-5-16(29-11-12)21(25,26)27/h2-5,8,11H,6-7,9-10H2,1H3,(H,30,31,32)
InChIKeyPZRAPQZHNGOEFG-UHFFFAOYSA-N
XLogP5.37
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972573) is 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CSc1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is PZRAPQZHNGOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6S/c1-34-19-31-15-7-10-33(18-14(20(22,23)24)3-2-8-28-18)9-6-13(15)17(32-19)30-12-4-5-16(29-11-12)21(25,26)27/h2-5,8,11H,6-7,9-10H2,1H3,(H,30,31,32).
What are the key properties of 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 500.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).