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

C17H18F3N7O — CID 164609438

IUPAC5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7O/c1-22-15-12(17(18,19)20)9-25-16(27-15)26-10-5-14(13(6-21)24-7-10)28-11-3-2-4-23-8-11/h5,7,9,11,23H,2-4,8H2,1H3,(H2,22,25,26,27)/t11-/m0/s1
InChIKeyBTPZYXQYPWFYBC-NSHDSACASA-N
MW393.37 g/mol
LogP2.68
Rot. Bonds5

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

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile (PubChem CID 164609438) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile
PubChem CID164609438
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7O/c1-22-15-12(17(18,19)20)9-25-16(27-15)26-10-5-14(13(6-21)24-7-10)28-11-3-2-4-23-8-11/h5,7,9,11,23H,2-4,8H2,1H3,(H2,22,25,26,27)/t11-/m0/s1
InChIKeyBTPZYXQYPWFYBC-NSHDSACASA-N
XLogP2.68
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.68
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-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile (CID 164609438) is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The InChIKey is BTPZYXQYPWFYBC-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-22-15-12(17(18,19)20)9-25-16(27-15)26-10-5-14(13(6-21)24-7-10)28-11-3-2-4-23-8-11/h5,7,9,11,23H,2-4,8H2,1H3,(H2,22,25,26,27)/t11-/m0/s1.
What are the key properties of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile has a molecular weight of 393.37 g/mol, XLogP of 2.68, 5 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-[(3S)-piperidin-3-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 164609438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).