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

C16H16F3N7O — CID 164625755

IUPAC5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(O[C@H]3CCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N7O/c1-21-14-11(16(17,18)19)8-24-15(26-14)25-9-4-13(12(5-20)23-6-9)27-10-2-3-22-7-10/h4,6,8,10,22H,2-3,7H2,1H3,(H2,21,24,25,26)/t10-/m0/s1
InChIKeyXHUFMWBEWOLWRV-JTQLQIEISA-N
MW379.35 g/mol
LogP2.29
Rot. Bonds5

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

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile (PubChem CID 164625755) has the molecular formula C16H16F3N7O and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile
PubChem CID164625755
Molecular FormulaC16H16F3N7O
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(O[C@H]3CCNC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N7O/c1-21-14-11(16(17,18)19)8-24-15(26-14)25-9-4-13(12(5-20)23-6-9)27-10-2-3-22-7-10/h4,6,8,10,22H,2-3,7H2,1H3,(H2,21,24,25,26)/t10-/m0/s1
InChIKeyXHUFMWBEWOLWRV-JTQLQIEISA-N
XLogP2.29
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.29
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)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile (CID 164625755) is 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(O[C@H]3CCNC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The InChIKey is XHUFMWBEWOLWRV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N7O/c1-21-14-11(16(17,18)19)8-24-15(26-14)25-9-4-13(12(5-20)23-6-9)27-10-2-3-22-7-10/h4,6,8,10,22H,2-3,7H2,1H3,(H2,21,24,25,26)/t10-/m0/s1.
What are the key properties of 5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(3S)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile has a molecular weight of 379.35 g/mol, XLogP of 2.29, 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)-pyrrolidin-3-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 164625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).