5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile

C22H22N6O2 — CID 52920361

IUPAC5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Oc2nc(-c3cncc(C#N)c3)cnc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-4-6-19(7-5-18)30-22-21(26-13-17-3-2-8-25-17)27-14-20(28-22)16-9-15(10-23)11-24-12-16/h4-7,9,11-12,14,17,25H,2-3,8,13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDCBKBVMKCSCDFO-KRWDZBQOSA-N
MW402.46 g/mol
LogP3.38
Rot. Bonds7

About 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile

5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 52920361) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID52920361
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Oc2nc(-c3cncc(C#N)c3)cnc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-4-6-19(7-5-18)30-22-21(26-13-17-3-2-8-25-17)27-14-20(28-22)16-9-15(10-23)11-24-12-16/h4-7,9,11-12,14,17,25H,2-3,8,13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDCBKBVMKCSCDFO-KRWDZBQOSA-N
XLogP3.38
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920366
5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 52939583
4-(4-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 51353554
4-(4-methoxyphenoxy)-2-naphthalen-2-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939968
5-[5-bromo-4-(4-methoxyphenoxy)pyrimidin-2-yl]pyridine-3-carbonitrile
CID 67191363
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499
5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine
CID 141304935
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58247390
4-methoxy-2-(piperidin-2-ylmethylamino)benzonitrile
CID 81304983
2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58243063
3-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 75062155

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile (CID 52920361) is 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile is COc1ccc(Oc2nc(-c3cncc(C#N)c3)cnc2NC[C@@H]2CCCN2)cc1.
What is the InChIKey of 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is DCBKBVMKCSCDFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-29-18-4-6-19(7-5-18)30-22-21(26-13-17-3-2-8-25-17)27-14-20(28-22)16-9-15(10-23)11-24-12-16/h4-7,9,11-12,14,17,25H,2-3,8,13H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 52920361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).