5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile

C18H20F3N7O — CID 164619184

IUPAC5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-5-15(14(6-22)25-8-12)29-10-11-3-2-4-24-7-11/h5,8-9,11,24H,2-4,7,10H2,1H3,(H2,23,26,27,28)/t11-/m1/s1
InChIKeyJIZMPLJYWBKQIK-LLVKDONJSA-N
MW407.40 g/mol
LogP2.93
Rot. Bonds6

About 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile (PubChem CID 164619184) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile
PubChem CID164619184
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-5-15(14(6-22)25-8-12)29-10-11-3-2-4-24-7-11/h5,8-9,11,24H,2-4,7,10H2,1H3,(H2,23,26,27,28)/t11-/m1/s1
InChIKeyJIZMPLJYWBKQIK-LLVKDONJSA-N
XLogP2.93
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile (CID 164619184) is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC[C@@H]3CCCNC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile?
The InChIKey is JIZMPLJYWBKQIK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-5-15(14(6-22)25-8-12)29-10-11-3-2-4-24-7-11/h5,8-9,11,24H,2-4,7,10H2,1H3,(H2,23,26,27,28)/t11-/m1/s1.
What are the key properties of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[[(3R)-piperidin-3-yl]methoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 164619184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).