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

C22H22N6O2 — CID 134507914

IUPAC5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCOc1ccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-6-4-15(5-7-18)16-11-26-22(27-12-16)28-17-9-21(20(10-23)25-13-17)30-19-3-2-8-24-14-19/h4-7,9,11-13,19,24H,2-3,8,14H2,1H3,(H,26,27,28)
InChIKeyOTJTWBJJUCIKRL-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.29
Rot. Bonds6

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

5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 134507914) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID134507914
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCOc1ccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-6-4-15(5-7-18)16-11-26-22(27-12-16)28-17-9-21(20(10-23)25-13-17)30-19-3-2-8-24-14-19/h4-7,9,11-13,19,24H,2-3,8,14H2,1H3,(H,26,27,28)
InChIKeyOTJTWBJJUCIKRL-UHFFFAOYSA-N
XLogP3.29
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Gdc-0425
CID 58266779
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-methoxyphenyl)pyridin-2-amine
CID 44521019
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3-methoxyphenyl)pyridin-2-amine
CID 44521021
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-methoxyphenyl)pyridin-2-amine
CID 44521023
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
5-[[4-(Methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134508144
Chk1-IN-3
CID 138454800
5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 51049969

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 134507914) is 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is COc1ccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)cc1.
What is the InChIKey of 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is OTJTWBJJUCIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-29-18-6-4-15(5-7-18)16-11-26-22(27-12-16)28-17-9-21(20(10-23)25-13-17)30-19-3-2-8-24-14-19/h4-7,9,11-13,19,24H,2-3,8,14H2,1H3,(H,26,27,28).
What are the key properties of 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 134507914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).