5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C16H18F3N7 — CID 151560111

IUPAC5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-15(2,21)5-6-22-13-12(16(17,18)19)9-24-14(26-13)25-11-4-3-10(7-20)23-8-11/h3-4,8-9H,5-6,21H2,1-2H3,(H2,22,24,25,26)
InChIKeyQCHCXIAOYLDHOY-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.04
Rot. Bonds6

About 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151560111) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151560111
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N7/c1-15(2,21)5-6-22-13-12(16(17,18)19)9-24-14(26-13)25-11-4-3-10(7-20)23-8-11/h3-4,8-9H,5-6,21H2,1-2H3,(H2,22,24,25,26)
InChIKeyQCHCXIAOYLDHOY-UHFFFAOYSA-N
XLogP3.04
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151560111) is 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is QCHCXIAOYLDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-15(2,21)5-6-22-13-12(16(17,18)19)9-24-14(26-13)25-11-4-3-10(7-20)23-8-11/h3-4,8-9H,5-6,21H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 365.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).