N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

C23H19F3N6 — CID 46213278

IUPACN-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESCc1nc(C(F)(F)F)ccc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C23H19F3N6/c1-14-16(6-7-21(30-14)23(24,25)26)10-32-11-18-20(12-32)28-13-29-22(18)31-17-8-15-4-2-3-5-19(15)27-9-17/h2-9,13H,10-12H2,1H3,(H,28,29,31)
InChIKeyAEVNMMWAYRKSJV-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.01
Rot. Bonds4

About N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (PubChem CID 46213278) has the molecular formula C23H19F3N6 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.

Molecular Properties

Compound NameN-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
PubChem CID46213278
Molecular FormulaC23H19F3N6
Molecular Weight436.44 g/mol
Exact Mass436.16
IUPAC NameN-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESCc1nc(C(F)(F)F)ccc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C23H19F3N6/c1-14-16(6-7-21(30-14)23(24,25)26)10-32-11-18-20(12-32)28-13-29-22(18)31-17-8-15-4-2-3-5-19(15)27-9-17/h2-9,13H,10-12H2,1H3,(H,28,29,31)
InChIKeyAEVNMMWAYRKSJV-UHFFFAOYSA-N
XLogP5.01
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The IUPAC name of N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (CID 46213278) is N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.
What is the SMILES notation for N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The canonical SMILES for N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is Cc1nc(C(F)(F)F)ccc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.
What is the InChIKey of N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The InChIKey is AEVNMMWAYRKSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6/c1-14-16(6-7-21(30-14)23(24,25)26)10-32-11-18-20(12-32)28-13-29-22(18)31-17-8-15-4-2-3-5-19(15)27-9-17/h2-9,13H,10-12H2,1H3,(H,28,29,31).
What are the key properties of N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine has a molecular weight of 436.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is sourced from PubChem (CID 46213278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).