N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C28H31F3N6O2 — CID 58972738

IUPACN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCCc2ccc(Nc3nc(OC4CCOC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C28H31F3N6O2/c1-36-12-3-4-18-6-7-19(16-24(18)36)33-25-21-8-13-37(26-22(28(29,30)31)5-2-11-32-26)14-9-23(21)34-27(35-25)39-20-10-15-38-17-20/h2,5-7,11,16,20H,3-4,8-10,12-15,17H2,1H3,(H,33,34,35)
InChIKeyNIWWFIQTYPSCGP-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.79
Rot. Bonds5

About N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972738) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972738
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC NameN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCCc2ccc(Nc3nc(OC4CCOC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C28H31F3N6O2/c1-36-12-3-4-18-6-7-19(16-24(18)36)33-25-21-8-13-37(26-22(28(29,30)31)5-2-11-32-26)14-9-23(21)34-27(35-25)39-20-10-15-38-17-20/h2,5-7,11,16,20H,3-4,8-10,12-15,17H2,1H3,(H,33,34,35)
InChIKeyNIWWFIQTYPSCGP-UHFFFAOYSA-N
XLogP4.79
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-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 N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972738) is N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN1CCCc2ccc(Nc3nc(OC4CCOC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21.
What is the InChIKey of N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is NIWWFIQTYPSCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-36-12-3-4-18-6-7-19(16-24(18)36)33-25-21-8-13-37(26-22(28(29,30)31)5-2-11-32-26)14-9-23(21)34-27(35-25)39-20-10-15-38-17-20/h2,5-7,11,16,20H,3-4,8-10,12-15,17H2,1H3,(H,33,34,35).
What are the key properties of N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 540.59 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).