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

C18H20F3N7O — CID 164619289

IUPAC5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-6-15(14(7-22)25-8-12)29-10-11-2-4-24-5-3-11/h6,8-9,11,24H,2-5,10H2,1H3,(H2,23,26,27,28)
InChIKeyLTJIGAMNBRSHQD-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.93
Rot. Bonds6

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

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (PubChem CID 164619289) 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-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
PubChem CID164619289
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-6-15(14(7-22)25-8-12)29-10-11-2-4-24-5-3-11/h6,8-9,11,24H,2-5,10H2,1H3,(H2,23,26,27,28)
InChIKeyLTJIGAMNBRSHQD-UHFFFAOYSA-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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Related Compounds

5-[[4-(Methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134508144
Chk1-IN-3
CID 138454800
5-[[4-(Methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
CID 155517225
acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile
CID 155554194
5-Ethoxy-6-(6-methyl-pyridin-2-ylamino)-nicotinonitrile
CID 11172830
(3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 44404946
US10266549, Example 230
CID 118905528
US10266549, Example 344
CID 118908140
5-[[5-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507914
5-[[5-(4-Fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507928
5-[[5-(3-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507962
3-Piperidin-3-yloxy-5-[(5-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carbonitrile
CID 134507989

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (CID 164619289) is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The InChIKey is LTJIGAMNBRSHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-23-16-13(18(19,20)21)9-26-17(28-16)27-12-6-15(14(7-22)25-8-12)29-10-11-2-4-24-5-3-11/h6,8-9,11,24H,2-5,10H2,1H3,(H2,23,26,27,28).
What are the key properties of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 164619289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).