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

C20H21N7OS — CID 155536800

IUPAC5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1
InChIInChI=1S/C20H21N7OS/c1-22-19-15(18-5-3-7-29-18)12-25-20(27-19)26-13-8-17(16(9-21)24-10-13)28-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27)
InChIKeyHGCYJXZFPZMUON-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.39
Rot. Bonds6

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

5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155536800) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155536800
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1
InChIInChI=1S/C20H21N7OS/c1-22-19-15(18-5-3-7-29-18)12-25-20(27-19)26-13-8-17(16(9-21)24-10-13)28-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27)
InChIKeyHGCYJXZFPZMUON-UHFFFAOYSA-N
XLogP3.39
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.39
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-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155536800) is 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1.
What is the InChIKey of 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is HGCYJXZFPZMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-22-19-15(18-5-3-7-29-18)12-25-20(27-19)26-13-8-17(16(9-21)24-10-13)28-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27).
What are the key properties of 5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.39, 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-thiophen-2-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155536800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).