2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C31H37F3N6OS — CID 58972748

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1OCCC1Sc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C31H37F3N6OS/c1-19-26(11-17-41-19)42-29-37-24-10-15-40(28-23(31(32,33)34)6-5-13-35-28)14-9-21(24)27(38-29)36-20-7-8-22-25(18-20)39(4)16-12-30(22,2)3/h5-8,13,18-19,26H,9-12,14-17H2,1-4H3,(H,36,37,38)
InChIKeyLLIMFUDFODAHAK-UHFFFAOYSA-N
MW598.74 g/mol
LogP6.63
Rot. Bonds5

About 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972748) has the molecular formula C31H37F3N6OS and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972748
Molecular FormulaC31H37F3N6OS
Molecular Weight598.74 g/mol
Exact Mass598.27
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1OCCC1Sc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C31H37F3N6OS/c1-19-26(11-17-41-19)42-29-37-24-10-15-40(28-23(31(32,33)34)6-5-13-35-28)14-9-21(24)27(38-29)36-20-7-8-22-25(18-20)39(4)16-12-30(22,2)3/h5-8,13,18-19,26H,9-12,14-17H2,1-4H3,(H,36,37,38)
InChIKeyLLIMFUDFODAHAK-UHFFFAOYSA-N
XLogP6.63
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972748) is 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC1OCCC1Sc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is LLIMFUDFODAHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6OS/c1-19-26(11-17-41-19)42-29-37-24-10-15-40(28-23(31(32,33)34)6-5-13-35-28)14-9-21(24)27(38-29)36-20-7-8-22-25(18-20)39(4)16-12-30(22,2)3/h5-8,13,18-19,26H,9-12,14-17H2,1-4H3,(H,36,37,38).
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 598.74 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).