2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile

C20H18F3N7 — CID 175858862

IUPAC2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1Nc1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C20H18F3N7/c21-20(22,23)15-11-26-19(27-14-5-3-7-25-10-14)30-18(15)29-17-13(9-24)8-12-4-1-2-6-16(12)28-17/h1-2,4,6,8,11,14,25H,3,5,7,10H2,(H2,26,27,28,29,30)/t14-/m0/s1
InChIKeyINTQRINCFXOUED-AWEZNQCLSA-N
MW413.41 g/mol
LogP3.82
Rot. Bonds4

About 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile

2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile (PubChem CID 175858862) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
PubChem CID175858862
Molecular FormulaC20H18F3N7
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1Nc1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C20H18F3N7/c21-20(22,23)15-11-26-19(27-14-5-3-7-25-10-14)30-18(15)29-17-13(9-24)8-12-4-1-2-6-16(12)28-17/h1-2,4,6,8,11,14,25H,3,5,7,10H2,(H2,26,27,28,29,30)/t14-/m0/s1
InChIKeyINTQRINCFXOUED-AWEZNQCLSA-N
XLogP3.82
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

4-N-naphthalen-2-yl-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858875
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793
4-N-(6-phenyl-2-pyridinyl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858828
2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171102573
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171102683
2-[(2-methylpiperidin-3-yl)amino]quinoline-3-carbonitrile
CID 114695703
N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168827322
N-[(3S)-piperidin-3-yl]-4-(1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102501
N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 171102419
N-piperidin-3-yl-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102453
N-piperidin-3-yl-3-(trifluoromethyl)pyridin-2-amine
CID 63319382
1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 162672799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile (CID 175858862) is 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile is N#Cc1cc2ccccc2nc1Nc1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile?
The InChIKey is INTQRINCFXOUED-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N7/c21-20(22,23)15-11-26-19(27-14-5-3-7-25-10-14)30-18(15)29-17-13(9-24)8-12-4-1-2-6-16(12)28-17/h1-2,4,6,8,11,14,25H,3,5,7,10H2,(H2,26,27,28,29,30)/t14-/m0/s1.
What are the key properties of 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile?
2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile has a molecular weight of 413.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 175858862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).