4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile

C17H26N6O2 — CID 168910856

IUPAC4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile
SMILESC[C@H](Oc1cc(N2CCN(C)CC2)nc(C#N)n1)[C@@H]1CCCN1CO
InChIInChI=1S/C17H26N6O2/c1-13(14-4-3-5-23(14)12-24)25-17-10-16(19-15(11-18)20-17)22-8-6-21(2)7-9-22/h10,13-14,24H,3-9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKDMFFQTXHBYVNO-KBPBESRZSA-N
MW346.44 g/mol
LogP0.28
Rot. Bonds5

About 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile

4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile (PubChem CID 168910856) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile
PubChem CID168910856
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile
SMILESC[C@H](Oc1cc(N2CCN(C)CC2)nc(C#N)n1)[C@@H]1CCCN1CO
InChIInChI=1S/C17H26N6O2/c1-13(14-4-3-5-23(14)12-24)25-17-10-16(19-15(11-18)20-17)22-8-6-21(2)7-9-22/h10,13-14,24H,3-9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKDMFFQTXHBYVNO-KBPBESRZSA-N
XLogP0.28
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 168910652
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
CID 170183937
2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
CID 163646145
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
CID 168909797
CID 168909797
6-(4-methylpiperazin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 54585780
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
2-[1-(3,5-dichlorophenoxy)ethyl]-1-ethylpyrrolidine
CID 23318303
(3S)-5-amino-3'-[4-(4-methylidenepiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044562
(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
6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
CID 178044898

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile (CID 168910856) is 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile is C[C@H](Oc1cc(N2CCN(C)CC2)nc(C#N)n1)[C@@H]1CCCN1CO.
What is the InChIKey of 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile?
The InChIKey is KDMFFQTXHBYVNO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-13(14-4-3-5-23(14)12-24)25-17-10-16(19-15(11-18)20-17)22-8-6-21(2)7-9-22/h10,13-14,24H,3-9,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile?
4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile has a molecular weight of 346.44 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 168910856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).