5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C22H22FN7O — CID 155531676

IUPAC5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(F)c1
InChIInChI=1S/C22H22FN7O/c1-25-21-18(14-4-2-5-15(23)8-14)13-28-22(30-21)29-16-9-20(19(10-24)27-11-16)31-17-6-3-7-26-12-17/h2,4-5,8-9,11,13,17,26H,3,6-7,12H2,1H3,(H2,25,28,29,30)
InChIKeyWGPUICTZJZCCPG-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.47
Rot. Bonds6

About 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155531676) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155531676
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(F)c1
InChIInChI=1S/C22H22FN7O/c1-25-21-18(14-4-2-5-15(23)8-14)13-28-22(30-21)29-16-9-20(19(10-24)27-11-16)31-17-6-3-7-26-12-17/h2,4-5,8-9,11,13,17,26H,3,6-7,12H2,1H3,(H2,25,28,29,30)
InChIKeyWGPUICTZJZCCPG-UHFFFAOYSA-N
XLogP3.47
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155531676) is 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(F)c1.
What is the InChIKey of 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is WGPUICTZJZCCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-25-21-18(14-4-2-5-15(23)8-14)13-28-22(30-21)29-16-9-20(19(10-24)27-11-16)31-17-6-3-7-26-12-17/h2,4-5,8-9,11,13,17,26H,3,6-7,12H2,1H3,(H2,25,28,29,30).
What are the key properties of 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155531676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).