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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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).