5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C21H22N8O — CID 155539849

IUPAC5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccncc1
InChIInChI=1S/C21H22N8O/c1-23-20-17(14-4-7-24-8-5-14)13-27-21(29-20)28-15-9-19(18(10-22)26-11-15)30-16-3-2-6-25-12-16/h4-5,7-9,11,13,16,25H,2-3,6,12H2,1H3,(H2,23,27,28,29)
InChIKeyFNKXBAVMWYFVKJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.72
Rot. Bonds6

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

5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155539849) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155539849
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccncc1
InChIInChI=1S/C21H22N8O/c1-23-20-17(14-4-7-24-8-5-14)13-27-21(29-20)28-15-9-19(18(10-22)26-11-15)30-16-3-2-6-25-12-16/h4-5,7-9,11,13,16,25H,2-3,6,12H2,1H3,(H2,23,27,28,29)
InChIKeyFNKXBAVMWYFVKJ-UHFFFAOYSA-N
XLogP2.72
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155539849) is 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccncc1.
What is the InChIKey of 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is FNKXBAVMWYFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-23-20-17(14-4-7-24-8-5-14)13-27-21(29-20)28-15-9-19(18(10-22)26-11-15)30-16-3-2-6-25-12-16/h4-5,7-9,11,13,16,25H,2-3,6,12H2,1H3,(H2,23,27,28,29).
What are the key properties of 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155539849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).