5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile

C22H20F2N6O2 — CID 52939583

IUPAC5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Oc2nc(-c3cncc(C#N)c3)ncc2NC[C@@H]2CCCN2)c(F)c1F
InChIInChI=1S/C22H20F2N6O2/c1-31-17-4-5-18(20(24)19(17)23)32-22-16(28-11-15-3-2-6-27-15)12-29-21(30-22)14-7-13(8-25)9-26-10-14/h4-5,7,9-10,12,15,27-28H,2-3,6,11H2,1H3/t15-/m0/s1
InChIKeyZMOPBASEJQCDPW-HNNXBMFYSA-N
MW438.44 g/mol
LogP3.65
Rot. Bonds7

About 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile

5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile (PubChem CID 52939583) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
PubChem CID52939583
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Oc2nc(-c3cncc(C#N)c3)ncc2NC[C@@H]2CCCN2)c(F)c1F
InChIInChI=1S/C22H20F2N6O2/c1-31-17-4-5-18(20(24)19(17)23)32-22-16(28-11-15-3-2-6-27-15)12-29-21(30-22)14-7-13(8-25)9-26-10-14/h4-5,7,9-10,12,15,27-28H,2-3,6,11H2,1H3/t15-/m0/s1
InChIKeyZMOPBASEJQCDPW-HNNXBMFYSA-N
XLogP3.65
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938467
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58247390
4-(4-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 51353554
5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920361
4-(4-methoxyphenoxy)-2-naphthalen-2-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939968
4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938594
5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920366
4-methoxy-2-(piperidin-2-ylmethylamino)benzonitrile
CID 81304983
5-[5-bromo-4-(4-methoxyphenoxy)pyrimidin-2-yl]pyridine-3-carbonitrile
CID 67191363
2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58243063
4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939335
2-fluoro-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638811

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile (CID 52939583) is 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile is COc1ccc(Oc2nc(-c3cncc(C#N)c3)ncc2NC[C@@H]2CCCN2)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile?
The InChIKey is ZMOPBASEJQCDPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-31-17-4-5-18(20(24)19(17)23)32-22-16(28-11-15-3-2-6-27-15)12-29-21(30-22)14-7-13(8-25)9-26-10-14/h4-5,7,9-10,12,15,27-28H,2-3,6,11H2,1H3/t15-/m0/s1.
What are the key properties of 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile?
5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile has a molecular weight of 438.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 52939583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).