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

C23H25N7O2 — CID 155562596

IUPAC5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(OC)c1
InChIInChI=1S/C23H25N7O2/c1-25-22-19(15-5-3-6-17(9-15)31-2)14-28-23(30-22)29-16-10-21(20(11-24)27-12-16)32-18-7-4-8-26-13-18/h3,5-6,9-10,12,14,18,26H,4,7-8,13H2,1-2H3,(H2,25,28,29,30)
InChIKeyQPJVWBGROWXSIX-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.33
Rot. Bonds7

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

5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155562596) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155562596
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(OC)c1
InChIInChI=1S/C23H25N7O2/c1-25-22-19(15-5-3-6-17(9-15)31-2)14-28-23(30-22)29-16-10-21(20(11-24)27-12-16)32-18-7-4-8-26-13-18/h3,5-6,9-10,12,14,18,26H,4,7-8,13H2,1-2H3,(H2,25,28,29,30)
InChIKeyQPJVWBGROWXSIX-UHFFFAOYSA-N
XLogP3.33
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155562596) is 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(OC)c1.
What is the InChIKey of 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is QPJVWBGROWXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-25-22-19(15-5-3-6-17(9-15)31-2)14-28-23(30-22)29-16-10-21(20(11-24)27-12-16)32-18-7-4-8-26-13-18/h3,5-6,9-10,12,14,18,26H,4,7-8,13H2,1-2H3,(H2,25,28,29,30).
What are the key properties of 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155562596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).