2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile

C17H25N5O — CID 163646145

IUPAC2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
SMILESC[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyPZTAVXXTAYDBBH-ZFWWWQNUSA-N
MW315.42 g/mol
LogP2.20
Rot. Bonds4

About 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile

2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile (PubChem CID 163646145) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
PubChem CID163646145
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
SMILESC[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyPZTAVXXTAYDBBH-ZFWWWQNUSA-N
XLogP2.20
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
CID 170183937
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 175968942
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 176803127
lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate
CID 175968925
4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile
CID 168910856
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolidin-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071089
(7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168909777
CID 168909797
CID 168909797
1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrazole-3-carbonitrile
CID 168850713

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile (CID 163646145) is 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile is C[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C.
What is the InChIKey of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The InChIKey is PZTAVXXTAYDBBH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile is sourced from PubChem (CID 163646145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).